REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1y1r_1_E DATA FIRST_RESID 5003 DATA SEQUENCE KSDVFHLGLT KNDLQGAQLA IVPGDPERVE KIAALMDKPV KLASHREFTS DATA SEQUENCE WRAELDGKAV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPMEFPAVA DFACTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRRFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQXXXXXXX XXXQTESHAV KIVVEAARRL DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5003 K HA 0.000 nan 4.320 nan 0.000 0.191 5003 K C 0.000 176.587 176.600 -0.022 0.000 0.988 5003 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 5003 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 5004 S N 0.386 116.060 115.700 -0.044 0.000 2.614 5004 S HA 0.315 4.785 4.470 0.000 0.000 0.275 5004 S C -1.279 173.260 174.600 -0.102 0.000 1.161 5004 S CA -0.658 57.502 58.200 -0.065 0.000 0.969 5004 S CB 1.475 64.626 63.200 -0.081 0.000 1.059 5004 S HN 0.239 nan 8.310 nan 0.000 0.482 5005 D N 1.911 122.245 120.400 -0.108 0.000 2.349 5005 D HA 0.152 4.792 4.640 0.000 0.000 0.214 5005 D C 0.701 176.863 176.300 -0.229 0.000 1.063 5005 D CA 0.728 54.641 54.000 -0.145 0.000 0.847 5005 D CB 0.687 41.427 40.800 -0.100 0.000 0.933 5005 D HN 0.458 nan 8.370 nan 0.000 0.513 5006 V N -2.968 116.813 119.914 -0.222 0.000 3.001 5006 V HA 0.431 4.551 4.120 0.000 0.000 0.314 5006 V C 0.914 176.854 176.094 -0.257 0.000 1.099 5006 V CA -0.946 61.191 62.300 -0.272 0.000 0.989 5006 V CB 1.302 33.061 31.823 -0.107 0.000 1.040 5006 V HN -0.178 nan 8.190 nan 0.000 0.434 5007 F N -0.071 119.841 119.950 -0.063 0.000 2.259 5007 F HA 0.006 4.533 4.527 0.000 0.000 0.298 5007 F C 2.067 177.659 175.800 -0.347 0.000 1.088 5007 F CA 2.191 60.069 58.000 -0.203 0.000 1.358 5007 F CB -0.035 38.820 39.000 -0.242 0.000 1.040 5007 F HN 0.715 nan 8.300 nan 0.000 0.505 5008 H N -1.754 117.385 119.070 0.116 0.000 2.657 5008 H HA 0.201 4.757 4.556 0.000 0.000 0.262 5008 H C 1.903 177.267 175.328 0.060 0.000 0.965 5008 H CA 0.235 56.338 56.048 0.092 0.000 1.184 5008 H CB -0.152 29.687 29.762 0.128 0.000 1.443 5008 H HN 0.003 nan 8.280 nan 0.000 0.462 5009 L N 0.161 121.445 121.223 0.101 0.000 2.275 5009 L HA 0.056 4.396 4.340 0.000 0.000 0.215 5009 L C 1.199 178.189 176.870 0.199 0.000 1.119 5009 L CA 0.924 55.839 54.840 0.125 0.000 0.790 5009 L CB -0.490 41.578 42.059 0.016 0.000 0.919 5009 L HN 0.581 nan 8.230 nan 0.000 0.443 5010 G N 1.015 109.820 108.800 0.008 0.000 2.246 5010 G HA2 -0.271 3.689 3.960 0.000 0.000 0.273 5010 G HA3 -0.271 3.689 3.960 0.000 0.000 0.273 5010 G C -0.109 174.839 174.900 0.079 0.000 1.055 5010 G CA 0.122 45.205 45.100 -0.028 0.000 0.851 5010 G HN 0.262 nan 8.290 nan 0.000 0.500 5011 L N -0.269 120.972 121.223 0.031 0.000 2.323 5011 L HA 0.868 5.208 4.340 0.000 0.000 0.265 5011 L C 0.745 177.605 176.870 -0.018 0.000 1.012 5011 L CA -0.552 54.299 54.840 0.019 0.000 0.820 5011 L CB 2.399 44.474 42.059 0.026 0.000 1.334 5011 L HN 0.360 nan 8.230 nan 0.000 0.427 5012 T N -3.364 111.179 114.554 -0.018 0.000 2.930 5012 T HA 0.388 4.738 4.350 0.000 0.000 0.290 5012 T C 0.508 175.192 174.700 -0.026 0.000 1.052 5012 T CA -0.918 61.164 62.100 -0.030 0.000 1.017 5012 T CB 2.033 70.884 68.868 -0.027 0.000 1.137 5012 T HN 0.505 nan 8.240 nan 0.000 0.511 5013 K N 0.416 120.798 120.400 -0.030 0.000 2.147 5013 K HA -0.097 4.223 4.320 0.000 0.000 0.205 5013 K C 2.198 178.785 176.600 -0.022 0.000 1.049 5013 K CA 1.164 57.436 56.287 -0.025 0.000 0.936 5013 K CB -0.224 32.261 32.500 -0.026 0.000 0.722 5013 K HN 0.623 nan 8.250 nan 0.000 0.446 5014 N N 1.100 119.786 118.700 -0.022 0.000 2.149 5014 N HA -0.189 4.552 4.740 0.000 0.000 0.188 5014 N C 1.027 176.524 175.510 -0.021 0.000 1.019 5014 N CA 1.163 54.201 53.050 -0.020 0.000 0.857 5014 N CB 0.073 38.548 38.487 -0.020 0.000 0.997 5014 N HN 0.136 nan 8.380 nan 0.000 0.426 5015 D N 0.695 121.083 120.400 -0.020 0.000 2.182 5015 D HA -0.130 4.510 4.640 0.000 0.000 0.201 5015 D C 1.823 178.112 176.300 -0.019 0.000 0.986 5015 D CA 0.696 54.683 54.000 -0.020 0.000 0.847 5015 D CB -0.114 40.677 40.800 -0.014 0.000 0.942 5015 D HN 0.267 nan 8.370 nan 0.000 0.467 5016 L N 0.339 121.552 121.223 -0.017 0.000 2.313 5016 L HA -0.001 4.339 4.340 0.000 0.000 0.214 5016 L C 0.796 177.655 176.870 -0.019 0.000 1.119 5016 L CA 0.682 55.512 54.840 -0.018 0.000 0.809 5016 L CB -0.393 41.651 42.059 -0.024 0.000 0.933 5016 L HN 0.037 nan 8.230 nan 0.000 0.449 5017 Q N -0.423 119.366 119.800 -0.019 0.000 2.453 5017 Q HA -0.290 4.050 4.340 0.000 0.000 0.294 5017 Q C 1.128 177.117 176.000 -0.018 0.000 1.295 5017 Q CA 0.377 56.170 55.803 -0.017 0.000 0.853 5017 Q CB -2.155 26.574 28.738 -0.015 0.000 1.193 5017 Q HN 0.637 nan 8.270 nan 0.000 0.461 5018 G N -1.853 106.934 108.800 -0.021 0.000 2.176 5018 G HA2 -0.277 3.683 3.960 0.000 0.000 0.253 5018 G HA3 -0.277 3.683 3.960 0.000 0.000 0.253 5018 G C 0.309 175.191 174.900 -0.030 0.000 0.979 5018 G CA 0.200 45.287 45.100 -0.023 0.000 0.641 5018 G HN 1.177 nan 8.290 nan 0.000 0.530 5019 A N -0.306 122.494 122.820 -0.034 0.000 2.540 5019 A HA 0.552 4.872 4.320 0.000 0.000 0.239 5019 A C 1.046 178.589 177.584 -0.069 0.000 1.061 5019 A CA 1.478 53.487 52.037 -0.047 0.000 0.758 5019 A CB 0.217 19.190 19.000 -0.045 0.000 0.991 5019 A HN 0.586 nan 8.150 nan 0.000 0.502 5020 Q N 0.371 120.122 119.800 -0.082 0.000 2.214 5020 Q HA 0.234 4.574 4.340 0.000 0.000 0.229 5020 Q C -0.458 175.439 176.000 -0.171 0.000 0.835 5020 Q CA -0.255 55.483 55.803 -0.108 0.000 0.953 5020 Q CB 0.859 29.556 28.738 -0.069 0.000 1.131 5020 Q HN 0.613 nan 8.270 nan 0.000 0.501 5021 L N 0.839 121.967 121.223 -0.159 0.000 2.341 5021 L HA 0.806 5.146 4.340 0.000 0.000 0.278 5021 L C -1.577 175.173 176.870 -0.201 0.000 1.005 5021 L CA -0.485 54.243 54.840 -0.187 0.000 0.818 5021 L CB 1.421 43.417 42.059 -0.105 0.000 1.259 5021 L HN -0.063 nan 8.230 nan 0.000 0.418 5022 A N 6.296 128.946 122.820 -0.283 0.000 2.359 5022 A HA 0.702 5.022 4.320 0.000 0.000 0.303 5022 A C -0.789 176.750 177.584 -0.075 0.000 1.066 5022 A CA -0.536 51.387 52.037 -0.190 0.000 0.730 5022 A CB 0.909 19.744 19.000 -0.275 0.000 1.211 5022 A HN 0.663 nan 8.150 nan 0.000 0.439 5023 I N 2.817 123.380 120.570 -0.011 0.000 2.342 5023 I HA 0.384 4.554 4.170 0.000 0.000 0.291 5023 I C -0.171 175.982 176.117 0.061 0.000 1.010 5023 I CA -0.674 60.641 61.300 0.025 0.000 1.308 5023 I CB 1.692 39.700 38.000 0.012 0.000 1.400 5023 I HN 0.464 nan 8.210 nan 0.000 0.488 5024 V N 5.581 125.549 119.914 0.089 0.000 2.289 5024 V HA 0.508 4.628 4.120 0.000 0.000 0.272 5024 V C -2.524 173.617 176.094 0.079 0.000 1.026 5024 V CA -1.779 60.586 62.300 0.109 0.000 0.807 5024 V CB 0.569 32.495 31.823 0.171 0.000 1.044 5024 V HN 0.486 nan 8.190 nan 0.000 0.443 5025 P HA 0.354 nan 4.420 nan 0.000 0.279 5025 P C 0.831 178.160 177.300 0.049 0.000 1.276 5025 P CA 0.208 63.332 63.100 0.039 0.000 0.801 5025 P CB 1.982 33.691 31.700 0.016 0.000 1.127 5026 G N -0.668 108.152 108.800 0.033 0.000 2.459 5026 G HA2 -0.043 3.917 3.960 0.000 0.000 0.213 5026 G HA3 -0.043 3.917 3.960 0.000 0.000 0.213 5026 G C 0.280 175.192 174.900 0.019 0.000 1.155 5026 G CA 0.384 45.504 45.100 0.033 0.000 0.811 5026 G HN 0.489 nan 8.290 nan 0.000 0.534 5027 D N 0.403 120.806 120.400 0.005 0.000 2.295 5027 D HA 0.301 4.941 4.640 0.000 0.000 0.248 5027 D C -1.504 174.793 176.300 -0.005 0.000 1.154 5027 D CA -2.319 51.675 54.000 -0.009 0.000 0.857 5027 D CB 2.011 42.799 40.800 -0.019 0.000 1.117 5027 D HN -0.082 nan 8.370 nan 0.000 0.468 5028 P HA -0.127 nan 4.420 nan 0.000 0.218 5028 P C 0.848 178.143 177.300 -0.009 0.000 1.146 5028 P CA 0.913 64.023 63.100 0.016 0.000 0.813 5028 P CB 0.354 32.064 31.700 0.017 0.000 0.778 5029 E N -0.771 119.414 120.200 -0.025 0.000 2.204 5029 E HA -0.133 4.217 4.350 0.000 0.000 0.194 5029 E C 1.741 178.294 176.600 -0.078 0.000 0.989 5029 E CA 0.906 57.280 56.400 -0.043 0.000 0.824 5029 E CB -0.206 29.472 29.700 -0.036 0.000 0.756 5029 E HN 0.187 nan 8.360 nan 0.000 0.477 5030 R N 0.168 120.625 120.500 -0.071 0.000 2.276 5030 R HA 0.041 4.381 4.340 0.000 0.000 0.196 5030 R C 2.189 178.406 176.300 -0.139 0.000 0.961 5030 R CA 0.081 56.126 56.100 -0.092 0.000 1.024 5030 R CB -0.367 29.900 30.300 -0.055 0.000 0.940 5030 R HN -0.026 nan 8.270 nan 0.000 0.480 5031 V N 0.625 120.451 119.914 -0.146 0.000 2.287 5031 V HA -0.273 3.847 4.120 0.000 0.000 0.248 5031 V C 2.220 178.010 176.094 -0.507 0.000 1.053 5031 V CA 2.216 64.393 62.300 -0.204 0.000 1.027 5031 V CB -0.390 31.384 31.823 -0.081 0.000 0.646 5031 V HN 0.415 nan 8.190 nan 0.000 0.447 5032 E N 0.262 120.006 120.200 -0.760 0.000 2.077 5032 E HA -0.259 4.091 4.350 0.000 0.000 0.193 5032 E C 2.279 178.480 176.600 -0.665 0.000 0.989 5032 E CA 1.442 57.102 56.400 -1.234 0.000 0.800 5032 E CB -0.074 29.056 29.700 -0.949 0.000 0.746 5032 E HN 0.574 nan 8.360 nan 0.000 0.452 5033 K N 0.170 120.344 120.400 -0.376 0.000 2.063 5033 K HA -0.147 4.173 4.320 0.000 0.000 0.208 5033 K C 2.237 178.728 176.600 -0.182 0.000 1.048 5033 K CA 1.599 57.750 56.287 -0.225 0.000 0.928 5033 K CB -0.166 32.247 32.500 -0.146 0.000 0.713 5033 K HN 0.257 nan 8.250 nan 0.000 0.442 5034 I N 0.889 121.353 120.570 -0.176 0.000 2.202 5034 I HA -0.249 3.922 4.170 0.000 0.000 0.242 5034 I C 2.503 178.555 176.117 -0.108 0.000 1.091 5034 I CA 1.070 62.303 61.300 -0.111 0.000 1.368 5034 I CB -0.402 37.550 38.000 -0.080 0.000 1.058 5034 I HN 0.129 nan 8.210 nan 0.000 0.410 5035 A N 0.804 123.524 122.820 -0.167 0.000 1.978 5035 A HA -0.153 4.167 4.320 0.000 0.000 0.220 5035 A C 2.492 180.042 177.584 -0.057 0.000 1.170 5035 A CA 1.726 53.714 52.037 -0.081 0.000 0.636 5035 A CB -0.755 18.207 19.000 -0.063 0.000 0.810 5035 A HN 0.447 nan 8.150 nan 0.000 0.448 5036 A N -0.398 122.338 122.820 -0.140 0.000 2.070 5036 A HA 0.030 4.350 4.320 0.000 0.000 0.220 5036 A C 1.925 179.490 177.584 -0.031 0.000 1.159 5036 A CA 1.226 53.217 52.037 -0.077 0.000 0.656 5036 A CB -0.468 18.463 19.000 -0.116 0.000 0.800 5036 A HN 0.488 nan 8.150 nan 0.000 0.453 5037 L N -1.363 119.838 121.223 -0.036 0.000 2.478 5037 L HA 0.081 4.421 4.340 0.000 0.000 0.223 5037 L C 1.039 177.906 176.870 -0.004 0.000 1.140 5037 L CA 0.152 54.981 54.840 -0.018 0.000 0.842 5037 L CB -0.415 41.631 42.059 -0.022 0.000 0.953 5037 L HN 0.453 nan 8.230 nan 0.000 0.452 5038 M N -1.428 118.176 119.600 0.007 0.000 2.823 5038 M HA 0.290 4.770 4.480 0.000 0.000 0.282 5038 M C -0.549 175.769 176.300 0.031 0.000 1.177 5038 M CA -0.858 54.452 55.300 0.018 0.000 0.871 5038 M CB 1.002 33.615 32.600 0.023 0.000 1.595 5038 M HN -0.197 nan 8.290 nan 0.000 0.524 5039 D N 0.988 121.406 120.400 0.029 0.000 2.313 5039 D HA 0.162 4.802 4.640 0.000 0.000 0.247 5039 D C -0.409 175.920 176.300 0.047 0.000 1.094 5039 D CA 0.012 54.031 54.000 0.032 0.000 0.925 5039 D CB 0.611 41.423 40.800 0.020 0.000 1.188 5039 D HN 0.414 nan 8.370 nan 0.000 0.430 5040 K N -0.128 120.300 120.400 0.047 0.000 3.356 5040 K HA -0.148 4.172 4.320 0.000 0.000 0.270 5040 K C -2.252 174.397 176.600 0.082 0.000 0.901 5040 K CA 0.125 56.442 56.287 0.051 0.000 0.688 5040 K CB -1.305 31.212 32.500 0.029 0.000 1.460 5040 K HN 0.375 nan 8.250 nan 0.000 0.458 5041 P HA 0.173 nan 4.420 nan 0.000 0.276 5041 P C -0.455 176.993 177.300 0.247 0.000 1.235 5041 P CA -0.160 63.102 63.100 0.269 0.000 0.772 5041 P CB 1.657 33.557 31.700 0.332 0.000 0.871 5042 V N 3.071 123.044 119.914 0.098 0.000 2.888 5042 V HA 0.374 4.494 4.120 0.000 0.000 0.309 5042 V C -0.427 175.100 176.094 -0.945 0.000 1.114 5042 V CA -1.120 60.965 62.300 -0.358 0.000 0.940 5042 V CB 2.509 34.210 31.823 -0.203 0.000 1.021 5042 V HN 0.514 nan 8.190 nan 0.000 0.426 5043 K N 4.340 123.802 120.400 -1.564 0.000 2.382 5043 K HA 0.333 4.653 4.320 0.000 0.000 0.275 5043 K C -0.307 175.880 176.600 -0.689 0.000 1.009 5043 K CA 0.350 55.643 56.287 -1.657 0.000 0.970 5043 K CB 1.153 33.005 32.500 -1.079 0.000 0.934 5043 K HN 0.547 nan 8.250 nan 0.000 0.479 5044 L N 2.439 123.392 121.223 -0.451 0.000 2.783 5044 L HA 0.580 4.920 4.340 0.000 0.000 0.174 5044 L C -0.006 176.796 176.870 -0.113 0.000 1.235 5044 L CA 1.395 56.121 54.840 -0.190 0.000 0.862 5044 L CB -0.494 41.521 42.059 -0.074 0.000 1.249 5044 L HN 0.870 nan 8.230 nan 0.000 0.518 5045 A N -1.863 120.930 122.820 -0.045 0.000 2.602 5045 A HA 0.747 5.067 4.320 0.000 0.000 0.290 5045 A C -1.244 176.316 177.584 -0.038 0.000 1.114 5045 A CA -0.122 51.894 52.037 -0.034 0.000 0.683 5045 A CB 1.451 20.506 19.000 0.093 0.000 1.281 5045 A HN -0.009 nan 8.150 nan 0.000 0.416 5046 S N 0.303 115.861 115.700 -0.237 0.000 2.750 5046 S HA 0.625 5.095 4.470 0.000 0.000 0.276 5046 S C -1.852 172.469 174.600 -0.464 0.000 1.165 5046 S CA -0.498 57.593 58.200 -0.182 0.000 1.047 5046 S CB 0.331 63.480 63.200 -0.086 0.000 1.056 5046 S HN 0.697 nan 8.310 nan 0.000 0.481 5047 H N 4.332 123.495 119.070 0.154 0.000 2.934 5047 H HA 0.521 5.078 4.556 0.000 0.000 0.340 5047 H C 0.465 175.862 175.328 0.116 0.000 1.008 5047 H CA -0.558 55.584 56.048 0.156 0.000 1.317 5047 H CB 1.279 31.174 29.762 0.222 0.000 1.670 5047 H HN 0.668 nan 8.280 nan 0.000 0.516 5048 R N 0.868 121.433 120.500 0.109 0.000 3.794 5048 R HA -0.210 4.130 4.340 0.000 0.000 0.485 5048 R C 1.089 177.268 176.300 -0.203 0.000 0.241 5048 R CA 1.479 57.539 56.100 -0.067 0.000 1.522 5048 R CB -0.921 29.303 30.300 -0.126 0.000 0.988 5048 R HN 0.840 nan 8.270 nan 0.000 0.570 5049 E N 2.156 122.061 120.200 -0.492 0.000 2.463 5049 E HA 0.030 4.381 4.350 0.000 0.000 0.191 5049 E C 0.150 176.526 176.600 -0.373 0.000 1.083 5049 E CA 0.517 56.661 56.400 -0.427 0.000 0.872 5049 E CB -0.322 29.129 29.700 -0.416 0.000 0.966 5049 E HN 0.405 nan 8.360 nan 0.000 0.491 5050 F N 1.427 121.430 119.950 0.088 0.000 2.309 5050 F HA 0.285 4.812 4.527 0.000 0.000 0.366 5050 F C 0.231 176.094 175.800 0.105 0.000 1.104 5050 F CA -0.727 57.336 58.000 0.105 0.000 1.179 5050 F CB 1.306 40.391 39.000 0.140 0.000 1.437 5050 F HN -0.311 nan 8.300 nan 0.000 0.528 5051 T N 2.078 116.777 114.554 0.243 0.000 2.758 5051 T HA 0.421 4.771 4.350 0.000 0.000 0.285 5051 T C -0.255 174.599 174.700 0.256 0.000 0.981 5051 T CA -0.710 61.515 62.100 0.209 0.000 0.965 5051 T CB 1.084 70.055 68.868 0.173 0.000 0.927 5051 T HN 0.527 nan 8.240 nan 0.000 0.448 5052 S N 2.413 118.266 115.700 0.255 0.000 2.536 5052 S HA 0.822 5.292 4.470 0.000 0.000 0.298 5052 S C -1.491 173.299 174.600 0.316 0.000 1.083 5052 S CA -0.965 57.390 58.200 0.258 0.000 0.995 5052 S CB 1.452 64.752 63.200 0.165 0.000 1.058 5052 S HN 0.656 nan 8.310 nan 0.000 0.488 5053 W N 0.656 121.972 121.300 0.027 0.000 3.029 5053 W HA 0.691 5.351 4.660 -0.000 0.000 0.339 5053 W C -0.014 176.509 176.519 0.007 0.000 1.198 5053 W CA -0.789 56.564 57.345 0.014 0.000 1.148 5053 W CB 1.935 31.401 29.460 0.011 0.000 1.451 5053 W HN 0.784 nan 8.180 nan 0.000 0.564 5054 R N 1.346 121.959 120.500 0.189 0.000 2.750 5054 R HA 0.884 5.224 4.340 0.000 0.000 0.281 5054 R C -0.836 175.545 176.300 0.135 0.000 0.972 5054 R CA -0.396 55.771 56.100 0.112 0.000 0.912 5054 R CB 1.859 32.178 30.300 0.031 0.000 1.187 5054 R HN 0.636 nan 8.270 nan 0.000 0.464 5055 A N 2.088 124.967 122.820 0.098 0.000 2.566 5055 A HA 0.566 4.886 4.320 0.000 0.000 0.291 5055 A C -1.585 176.025 177.584 0.045 0.000 1.278 5055 A CA -0.637 51.453 52.037 0.088 0.000 0.711 5055 A CB 1.787 20.848 19.000 0.101 0.000 1.332 5055 A HN 0.691 nan 8.150 nan 0.000 0.478 5056 E N -0.233 119.989 120.200 0.036 0.000 2.292 5056 E HA 0.629 4.979 4.350 0.000 0.000 0.272 5056 E C -2.160 174.448 176.600 0.013 0.000 0.881 5056 E CA -0.406 56.005 56.400 0.018 0.000 0.754 5056 E CB 1.757 31.466 29.700 0.015 0.000 1.201 5056 E HN 0.524 nan 8.360 nan 0.000 0.425 5057 L N 4.065 125.291 121.223 0.004 0.000 2.404 5057 L HA 0.309 4.649 4.340 0.000 0.000 0.272 5057 L C -0.923 175.945 176.870 -0.004 0.000 0.980 5057 L CA -0.563 54.276 54.840 -0.000 0.000 0.836 5057 L CB 1.638 43.694 42.059 -0.005 0.000 1.238 5057 L HN 0.725 nan 8.230 nan 0.000 0.408 5058 D N 3.240 123.638 120.400 -0.003 0.000 2.772 5058 D HA -0.197 4.443 4.640 0.000 0.000 0.233 5058 D C 1.089 177.387 176.300 -0.004 0.000 1.143 5058 D CA 1.562 55.559 54.000 -0.005 0.000 0.700 5058 D CB -0.850 39.946 40.800 -0.007 0.000 1.076 5058 D HN 1.102 nan 8.370 nan 0.000 0.430 5059 G N -0.738 108.060 108.800 -0.002 0.000 2.159 5059 G HA2 -0.353 3.607 3.960 0.000 0.000 0.256 5059 G HA3 -0.353 3.607 3.960 0.000 0.000 0.256 5059 G C 0.148 175.045 174.900 -0.005 0.000 0.977 5059 G CA 0.679 45.778 45.100 -0.003 0.000 0.652 5059 G HN 0.493 nan 8.290 nan 0.000 0.531 5060 K N 0.281 120.677 120.400 -0.006 0.000 2.292 5060 K HA 0.724 5.044 4.320 0.000 0.000 0.257 5060 K C 0.379 176.974 176.600 -0.008 0.000 0.940 5060 K CA -0.224 56.058 56.287 -0.009 0.000 0.811 5060 K CB 2.154 34.646 32.500 -0.013 0.000 1.120 5060 K HN 0.518 nan 8.250 nan 0.000 0.428 5061 A N 2.365 125.179 122.820 -0.010 0.000 2.477 5061 A HA 0.324 4.644 4.320 0.000 0.000 0.246 5061 A C -0.181 177.395 177.584 -0.014 0.000 1.078 5061 A CA -0.119 51.914 52.037 -0.008 0.000 0.770 5061 A CB 0.234 19.228 19.000 -0.011 0.000 1.011 5061 A HN 0.430 nan 8.150 nan 0.000 0.494 5062 V N 3.975 123.887 119.914 -0.003 0.000 2.789 5062 V HA 0.418 4.538 4.120 0.000 0.000 0.311 5062 V C -0.447 175.652 176.094 0.010 0.000 1.073 5062 V CA -0.660 61.634 62.300 -0.009 0.000 0.921 5062 V CB 1.906 33.727 31.823 -0.003 0.000 1.009 5062 V HN 0.763 nan 8.190 nan 0.000 0.426 5063 I N 3.652 124.218 120.570 -0.007 0.000 2.493 5063 I HA 0.549 4.719 4.170 0.000 0.000 0.298 5063 I C -0.511 175.629 176.117 0.038 0.000 0.998 5063 I CA -0.575 60.738 61.300 0.022 0.000 1.137 5063 I CB 2.076 40.071 38.000 -0.009 0.000 1.310 5063 I HN 0.265 nan 8.210 nan 0.000 0.445 5064 V N 5.320 125.290 119.914 0.094 0.000 2.443 5064 V HA 0.398 4.518 4.120 0.000 0.000 0.293 5064 V C -0.526 175.646 176.094 0.130 0.000 1.021 5064 V CA -0.485 61.868 62.300 0.089 0.000 0.848 5064 V CB 2.057 33.922 31.823 0.070 0.000 0.998 5064 V HN 0.885 nan 8.190 nan 0.000 0.424 5065 C N 4.956 124.328 119.300 0.119 0.000 2.535 5065 C HA 0.751 5.211 4.460 0.000 0.000 0.319 5065 C C 0.570 175.657 174.990 0.161 0.000 1.171 5065 C CA -0.360 58.752 59.018 0.157 0.000 1.394 5065 C CB 1.395 29.225 27.740 0.150 0.000 1.990 5065 C HN 1.028 nan 8.230 nan 0.000 0.466 5066 S N 3.005 118.814 115.700 0.182 0.000 2.592 5066 S HA 0.422 4.892 4.470 0.000 0.000 0.271 5066 S C 0.839 175.597 174.600 0.263 0.000 1.326 5066 S CA 0.378 58.677 58.200 0.165 0.000 1.024 5066 S CB 1.345 64.614 63.200 0.115 0.000 0.921 5066 S HN 1.045 nan 8.310 nan 0.000 0.527 5067 T N -1.731 112.944 114.554 0.203 0.000 2.971 5067 T HA 0.548 4.898 4.350 0.000 0.000 0.252 5067 T C 1.172 175.976 174.700 0.172 0.000 1.022 5067 T CA 0.401 62.659 62.100 0.264 0.000 0.980 5067 T CB -0.756 68.204 68.868 0.154 0.000 1.044 5067 T HN 1.941 nan 8.240 nan 0.000 0.501 5068 G N 1.540 110.365 108.800 0.042 0.000 2.660 5068 G HA2 -0.088 3.872 3.960 0.000 0.000 0.215 5068 G HA3 -0.088 3.872 3.960 0.000 0.000 0.215 5068 G C -0.751 174.142 174.900 -0.011 0.000 1.345 5068 G CA -0.483 44.588 45.100 -0.049 0.000 0.877 5068 G HN 0.620 nan 8.290 nan 0.000 0.549 5069 I N 2.129 122.682 120.570 -0.029 0.000 2.353 5069 I HA 0.568 4.738 4.170 0.000 0.000 0.293 5069 I C 1.020 177.137 176.117 0.000 0.000 0.992 5069 I CA 0.636 61.929 61.300 -0.011 0.000 1.268 5069 I CB 0.858 38.843 38.000 -0.025 0.000 1.387 5069 I HN 2.107 nan 8.210 nan 0.000 0.478 5070 G N 3.838 112.645 108.800 0.011 0.000 2.699 5070 G HA2 -0.116 3.844 3.960 0.000 0.000 0.686 5070 G HA3 -0.116 3.844 3.960 0.000 0.000 0.686 5070 G C 0.577 175.485 174.900 0.013 0.000 1.301 5070 G CA -0.412 44.695 45.100 0.011 0.000 0.816 5070 G HN 0.947 nan 8.290 nan 0.000 0.595 5071 G N 0.127 108.930 108.800 0.006 0.000 2.422 5071 G HA2 0.110 4.070 3.960 0.000 0.000 0.218 5071 G HA3 0.110 4.070 3.960 0.000 0.000 0.218 5071 G C 0.107 175.010 174.900 0.007 0.000 1.146 5071 G CA 2.044 47.144 45.100 0.000 0.000 0.769 5071 G HN 0.680 nan 8.290 nan 0.000 0.547 5072 P HA -0.121 nan 4.420 nan 0.000 0.214 5072 P C 2.486 179.815 177.300 0.048 0.000 1.163 5072 P CA 2.375 65.479 63.100 0.006 0.000 0.883 5072 P CB -0.209 31.489 31.700 -0.004 0.000 0.788 5073 S N -1.935 113.810 115.700 0.076 0.000 2.383 5073 S HA -0.120 4.350 4.470 0.000 0.000 0.227 5073 S C 1.946 176.690 174.600 0.241 0.000 1.026 5073 S CA 1.807 60.124 58.200 0.196 0.000 0.981 5073 S CB -1.981 61.285 63.200 0.110 0.000 0.818 5073 S HN 0.089 nan 8.310 nan 0.000 0.472 5074 T N 3.057 117.685 114.554 0.122 0.000 2.746 5074 T HA -0.112 4.238 4.350 0.000 0.000 0.267 5074 T C 2.333 177.023 174.700 -0.017 0.000 1.039 5074 T CA 1.812 63.950 62.100 0.064 0.000 1.142 5074 T CB -0.739 68.134 68.868 0.009 0.000 0.866 5074 T HN 0.790 nan 8.240 nan 0.000 0.444 5075 S N 1.232 116.926 115.700 -0.010 0.000 2.399 5075 S HA -0.029 4.441 4.470 0.000 0.000 0.231 5075 S C 2.063 176.656 174.600 -0.011 0.000 1.022 5075 S CA 0.756 58.948 58.200 -0.014 0.000 0.983 5075 S CB -0.732 62.555 63.200 0.145 0.000 0.803 5075 S HN 0.512 nan 8.310 nan 0.000 0.480 5076 I N 1.969 122.521 120.570 -0.030 0.000 2.233 5076 I HA -0.066 4.104 4.170 0.000 0.000 0.243 5076 I C 3.111 179.074 176.117 -0.257 0.000 1.093 5076 I CA 1.035 62.254 61.300 -0.136 0.000 1.380 5076 I CB -0.698 37.161 38.000 -0.234 0.000 1.067 5076 I HN 0.429 nan 8.210 nan 0.000 0.413 5077 A N 0.560 123.188 122.820 -0.320 0.000 1.877 5077 A HA -0.154 4.166 4.320 0.000 0.000 0.216 5077 A C 2.423 179.948 177.584 -0.099 0.000 1.186 5077 A CA 1.778 53.625 52.037 -0.317 0.000 0.620 5077 A CB -1.009 17.918 19.000 -0.123 0.000 0.822 5077 A HN 0.225 nan 8.150 nan 0.000 0.443 5078 V N 0.267 120.107 119.914 -0.123 0.000 2.295 5078 V HA -0.263 3.857 4.120 0.000 0.000 0.246 5078 V C 2.653 178.674 176.094 -0.122 0.000 1.049 5078 V CA 2.525 64.677 62.300 -0.247 0.000 1.024 5078 V CB -0.788 30.698 31.823 -0.560 0.000 0.648 5078 V HN 0.763 nan 8.190 nan 0.000 0.447 5079 E N 0.953 121.097 120.200 -0.093 0.000 2.038 5079 E HA -0.248 4.102 4.350 0.000 0.000 0.195 5079 E C 2.094 178.715 176.600 0.036 0.000 1.000 5079 E CA 2.031 58.429 56.400 -0.003 0.000 0.803 5079 E CB -0.359 29.375 29.700 0.057 0.000 0.750 5079 E HN 0.677 nan 8.360 nan 0.000 0.448 5080 E N -0.180 120.026 120.200 0.011 0.000 2.150 5080 E HA -0.112 4.238 4.350 0.000 0.000 0.193 5080 E C 2.242 178.861 176.600 0.031 0.000 0.985 5080 E CA 0.894 57.300 56.400 0.009 0.000 0.814 5080 E CB -0.100 29.584 29.700 -0.026 0.000 0.752 5080 E HN 0.323 nan 8.360 nan 0.000 0.466 5081 L N 0.437 121.711 121.223 0.084 0.000 2.109 5081 L HA -0.101 4.240 4.340 0.000 0.000 0.207 5081 L C 2.573 179.533 176.870 0.151 0.000 1.086 5081 L CA 0.741 55.657 54.840 0.127 0.000 0.760 5081 L CB -0.381 41.825 42.059 0.244 0.000 0.910 5081 L HN 0.129 nan 8.230 nan 0.000 0.437 5082 A N -0.408 122.560 122.820 0.247 0.000 1.902 5082 A HA -0.262 4.058 4.320 0.000 0.000 0.217 5082 A C 2.206 179.844 177.584 0.091 0.000 1.181 5082 A CA 1.553 53.716 52.037 0.210 0.000 0.623 5082 A CB -0.481 18.628 19.000 0.182 0.000 0.818 5082 A HN 0.450 nan 8.150 nan 0.000 0.443 5083 Q N -0.675 119.161 119.800 0.061 0.000 2.135 5083 Q HA -0.088 4.252 4.340 0.000 0.000 0.204 5083 Q C 1.807 177.810 176.000 0.004 0.000 0.981 5083 Q CA 1.328 57.144 55.803 0.022 0.000 0.856 5083 Q CB -0.279 28.460 28.738 0.001 0.000 0.902 5083 Q HN 0.693 nan 8.270 nan 0.000 0.425 5084 L N -1.454 119.772 121.223 0.005 0.000 2.552 5084 L HA 0.047 4.387 4.340 0.000 0.000 0.227 5084 L C 1.274 178.136 176.870 -0.013 0.000 1.146 5084 L CA 0.673 55.507 54.840 -0.011 0.000 0.858 5084 L CB 0.165 42.216 42.059 -0.013 0.000 0.969 5084 L HN 0.447 nan 8.230 nan 0.000 0.451 5085 G N -0.745 108.053 108.800 -0.004 0.000 2.227 5085 G HA2 -0.163 3.797 3.960 0.000 0.000 0.168 5085 G HA3 -0.163 3.797 3.960 0.000 0.000 0.168 5085 G C 0.202 175.077 174.900 -0.043 0.000 1.006 5085 G CA -0.728 44.363 45.100 -0.016 0.000 0.684 5085 G HN 0.030 nan 8.290 nan 0.000 0.489 5086 I N 1.418 121.946 120.570 -0.071 0.000 2.556 5086 I HA 0.312 4.482 4.170 0.000 0.000 0.284 5086 I C 1.331 177.353 176.117 -0.158 0.000 1.114 5086 I CA 0.222 61.387 61.300 -0.224 0.000 1.418 5086 I CB 1.062 38.787 38.000 -0.457 0.000 1.394 5086 I HN 0.088 nan 8.210 nan 0.000 0.552 5087 R N 3.061 123.453 120.500 -0.180 0.000 2.369 5087 R HA 0.185 4.526 4.340 0.000 0.000 0.210 5087 R C -0.070 176.229 176.300 -0.001 0.000 0.881 5087 R CA 0.330 56.419 56.100 -0.018 0.000 1.031 5087 R CB 0.421 30.719 30.300 -0.004 0.000 1.184 5087 R HN 0.521 nan 8.270 nan 0.000 0.581 5088 T N 1.425 115.861 114.554 -0.196 0.000 2.812 5088 T HA 0.579 4.929 4.350 0.000 0.000 0.282 5088 T C -0.986 173.551 174.700 -0.272 0.000 0.990 5088 T CA -0.303 61.747 62.100 -0.084 0.000 0.960 5088 T CB 1.243 70.075 68.868 -0.061 0.000 0.948 5088 T HN -0.183 nan 8.240 nan 0.000 0.438 5089 F N 2.597 122.540 119.950 -0.011 0.000 2.493 5089 F HA 0.581 5.108 4.527 0.000 0.000 0.329 5089 F C -0.238 175.555 175.800 -0.011 0.000 1.126 5089 F CA -1.155 56.837 58.000 -0.012 0.000 0.937 5089 F CB 1.344 40.332 39.000 -0.021 0.000 1.146 5089 F HN 0.218 nan 8.300 nan 0.000 0.442 5090 L N 4.235 125.539 121.223 0.134 0.000 2.316 5090 L HA 0.527 4.868 4.340 0.000 0.000 0.280 5090 L C -0.134 176.783 176.870 0.077 0.000 1.006 5090 L CA -0.674 54.213 54.840 0.078 0.000 0.836 5090 L CB 1.819 43.896 42.059 0.030 0.000 1.221 5090 L HN 0.598 nan 8.230 nan 0.000 0.418 5091 R N 3.172 123.713 120.500 0.068 0.000 2.297 5091 R HA 0.597 4.937 4.340 0.000 0.000 0.308 5091 R C -1.106 175.214 176.300 0.033 0.000 1.029 5091 R CA -0.539 55.593 56.100 0.053 0.000 0.929 5091 R CB 1.409 31.735 30.300 0.043 0.000 1.046 5091 R HN 0.548 nan 8.270 nan 0.000 0.461 5092 I N 2.991 123.579 120.570 0.029 0.000 2.569 5092 I HA 0.723 4.893 4.170 0.000 0.000 0.296 5092 I C -0.705 175.422 176.117 0.017 0.000 1.028 5092 I CA -0.100 61.212 61.300 0.019 0.000 1.082 5092 I CB 2.185 40.193 38.000 0.013 0.000 1.264 5092 I HN 0.775 nan 8.210 nan 0.000 0.429 5093 G N 3.445 112.253 108.800 0.015 0.000 2.548 5093 G HA2 0.602 4.562 3.960 0.000 0.000 0.301 5093 G HA3 0.602 4.562 3.960 0.000 0.000 0.301 5093 G C -1.488 173.419 174.900 0.012 0.000 1.349 5093 G CA -0.183 44.925 45.100 0.014 0.000 0.792 5093 G HN 0.702 nan 8.290 nan 0.000 0.481 5094 T N -2.368 112.194 114.554 0.013 0.000 2.863 5094 T HA 0.777 5.127 4.350 0.000 0.000 0.285 5094 T C -0.370 174.342 174.700 0.020 0.000 1.009 5094 T CA -0.575 61.532 62.100 0.013 0.000 0.989 5094 T CB 2.155 71.026 68.868 0.006 0.000 1.004 5094 T HN 0.899 nan 8.240 nan 0.000 0.455 5095 T N 0.120 114.685 114.554 0.019 0.000 2.812 5095 T HA 0.740 5.090 4.350 0.000 0.000 0.294 5095 T C -0.687 174.022 174.700 0.016 0.000 1.159 5095 T CA -0.480 61.632 62.100 0.020 0.000 1.008 5095 T CB 1.487 70.365 68.868 0.017 0.000 1.289 5095 T HN 1.129 nan 8.240 nan 0.000 0.514 5096 G N 1.102 109.911 108.800 0.015 0.000 2.502 5096 G HA2 0.659 4.619 3.960 0.000 0.000 0.311 5096 G HA3 0.659 4.619 3.960 0.000 0.000 0.311 5096 G C -0.163 174.746 174.900 0.015 0.000 1.270 5096 G CA -0.176 44.931 45.100 0.011 0.000 0.948 5096 G HN 0.922 nan 8.290 nan 0.000 0.487 5097 A N 2.133 124.952 122.820 -0.002 0.000 2.332 5097 A HA 0.608 4.928 4.320 0.000 0.000 0.258 5097 A C 1.078 178.649 177.584 -0.021 0.000 1.087 5097 A CA -0.391 51.630 52.037 -0.027 0.000 0.802 5097 A CB 0.323 19.294 19.000 -0.047 0.000 1.042 5097 A HN 1.315 nan 8.150 nan 0.000 0.489 5098 I N -2.800 117.740 120.570 -0.050 0.000 4.147 5098 I HA 0.267 4.437 4.170 0.000 0.000 0.329 5098 I C -0.260 175.838 176.117 -0.033 0.000 1.424 5098 I CA -0.295 60.987 61.300 -0.030 0.000 1.127 5098 I CB 0.250 38.211 38.000 -0.065 0.000 1.128 5098 I HN 0.288 nan 8.210 nan 0.000 0.417 5099 Q N 3.038 122.805 119.800 -0.055 0.000 2.271 5099 Q HA 0.378 4.718 4.340 0.000 0.000 0.258 5099 Q C -1.726 174.243 176.000 -0.052 0.000 0.936 5099 Q CA -2.118 53.659 55.803 -0.043 0.000 0.909 5099 Q CB 2.056 30.753 28.738 -0.069 0.000 1.253 5099 Q HN 0.048 nan 8.270 nan 0.000 0.440 5100 P HA -0.180 nan 4.420 nan 0.000 0.217 5100 P C 0.182 177.298 177.300 -0.308 0.000 1.148 5100 P CA 1.608 64.618 63.100 -0.150 0.000 0.828 5100 P CB 0.349 31.973 31.700 -0.127 0.000 0.783 5101 H N -1.379 117.662 119.070 -0.048 0.000 2.517 5101 H HA 0.323 4.879 4.556 0.000 0.000 0.282 5101 H C 0.685 175.962 175.328 -0.085 0.000 1.023 5101 H CA -0.191 55.834 56.048 -0.039 0.000 1.169 5101 H CB -0.436 29.318 29.762 -0.013 0.000 1.454 5101 H HN 0.131 nan 8.280 nan 0.000 0.556 5102 I N 2.282 122.787 120.570 -0.109 0.000 2.291 5102 I HA 0.103 4.273 4.170 0.000 0.000 0.290 5102 I C -0.339 175.753 176.117 -0.042 0.000 1.050 5102 I CA -0.563 60.612 61.300 -0.208 0.000 1.245 5102 I CB 0.489 38.286 38.000 -0.339 0.000 1.405 5102 I HN 0.246 nan 8.210 nan 0.000 0.478 5103 N N 5.402 124.135 118.700 0.054 0.000 2.482 5103 N HA 0.341 5.082 4.740 0.000 0.000 0.279 5103 N C -0.291 175.249 175.510 0.049 0.000 1.182 5103 N CA -0.618 52.456 53.050 0.041 0.000 0.969 5103 N CB 1.704 40.223 38.487 0.054 0.000 1.201 5103 N HN 0.128 nan 8.380 nan 0.000 0.523 5104 V N 0.481 120.410 119.914 0.025 0.000 2.763 5104 V HA 0.225 4.345 4.120 0.000 0.000 0.306 5104 V C 1.573 177.683 176.094 0.026 0.000 1.059 5104 V CA 1.398 63.710 62.300 0.020 0.000 1.138 5104 V CB 0.193 32.020 31.823 0.006 0.000 0.940 5104 V HN 1.065 nan 8.190 nan 0.000 0.489 5105 G N 3.320 112.132 108.800 0.020 0.000 2.258 5105 G HA2 -0.192 3.768 3.960 0.000 0.000 0.233 5105 G HA3 -0.192 3.768 3.960 0.000 0.000 0.233 5105 G C 0.006 174.936 174.900 0.050 0.000 1.006 5105 G CA 0.093 45.204 45.100 0.019 0.000 0.620 5105 G HN 0.671 nan 8.290 nan 0.000 0.511 5106 D N 0.161 120.607 120.400 0.076 0.000 2.357 5106 D HA 0.507 5.147 4.640 0.000 0.000 0.242 5106 D C 0.414 176.771 176.300 0.094 0.000 1.153 5106 D CA 0.072 54.136 54.000 0.105 0.000 0.918 5106 D CB 1.723 42.667 40.800 0.240 0.000 1.181 5106 D HN 0.199 nan 8.370 nan 0.000 0.435 5107 V N 2.073 122.029 119.914 0.070 0.000 2.459 5107 V HA 0.343 4.463 4.120 0.000 0.000 0.295 5107 V C -0.040 176.099 176.094 0.075 0.000 1.029 5107 V CA -0.710 61.623 62.300 0.056 0.000 0.874 5107 V CB 1.375 33.214 31.823 0.026 0.000 0.985 5107 V HN 0.267 nan 8.190 nan 0.000 0.438 5108 L N 5.388 126.656 121.223 0.074 0.000 2.322 5108 L HA 0.676 5.017 4.340 0.000 0.000 0.281 5108 L C -0.744 176.150 176.870 0.040 0.000 1.014 5108 L CA -0.812 54.075 54.840 0.078 0.000 0.815 5108 L CB 1.951 44.049 42.059 0.065 0.000 1.247 5108 L HN 0.309 nan 8.230 nan 0.000 0.421 5109 V N 1.687 121.622 119.914 0.035 0.000 2.409 5109 V HA 0.293 4.413 4.120 0.000 0.000 0.291 5109 V C 0.120 176.223 176.094 0.015 0.000 1.020 5109 V CA -0.439 61.870 62.300 0.015 0.000 0.848 5109 V CB 1.937 33.760 31.823 0.001 0.000 0.990 5109 V HN 0.757 nan 8.190 nan 0.000 0.430 5110 T N 3.245 117.804 114.554 0.008 0.000 2.749 5110 T HA 0.192 4.542 4.350 0.000 0.000 0.295 5110 T C 1.321 176.025 174.700 0.007 0.000 0.936 5110 T CA 0.225 62.326 62.100 0.002 0.000 1.060 5110 T CB 1.150 70.014 68.868 -0.007 0.000 0.904 5110 T HN 0.946 nan 8.240 nan 0.000 0.500 5111 T N 0.410 114.970 114.554 0.010 0.000 3.009 5111 T HA 0.506 4.856 4.350 0.000 0.000 0.258 5111 T C 0.696 175.405 174.700 0.016 0.000 1.063 5111 T CA 0.248 62.362 62.100 0.023 0.000 1.139 5111 T CB 0.187 69.074 68.868 0.033 0.000 0.890 5111 T HN 0.783 nan 8.240 nan 0.000 0.471 5112 A N -0.054 122.765 122.820 -0.003 0.000 2.586 5112 A HA 0.681 5.001 4.320 0.000 0.000 0.291 5112 A C -1.070 176.493 177.584 -0.034 0.000 1.062 5112 A CA -0.849 51.181 52.037 -0.010 0.000 0.666 5112 A CB 1.147 20.139 19.000 -0.013 0.000 1.281 5112 A HN 0.216 nan 8.150 nan 0.000 0.421 5113 S N -0.601 115.075 115.700 -0.040 0.000 2.568 5113 S HA 0.639 5.109 4.470 0.000 0.000 0.293 5113 S C -0.546 173.993 174.600 -0.101 0.000 1.089 5113 S CA -0.574 57.580 58.200 -0.076 0.000 0.945 5113 S CB 1.773 64.938 63.200 -0.059 0.000 1.077 5113 S HN 0.941 nan 8.310 nan 0.000 0.485 5114 V N 2.750 122.549 119.914 -0.191 0.000 2.455 5114 V HA 0.229 4.349 4.120 0.000 0.000 0.273 5114 V C 0.482 176.488 176.094 -0.147 0.000 1.045 5114 V CA -0.184 61.965 62.300 -0.253 0.000 0.976 5114 V CB 0.159 31.617 31.823 -0.610 0.000 0.993 5114 V HN 0.688 nan 8.190 nan 0.000 0.475 5115 R N 5.524 125.992 120.500 -0.053 0.000 2.893 5115 R HA 0.300 4.640 4.340 0.000 0.000 0.243 5115 R C -0.059 176.279 176.300 0.063 0.000 1.481 5115 R CA -0.063 56.047 56.100 0.016 0.000 1.250 5115 R CB -0.027 30.307 30.300 0.057 0.000 1.213 5115 R HN 0.661 nan 8.270 nan 0.000 0.609 5116 L N 2.264 123.530 121.223 0.073 0.000 2.984 5116 L HA 0.163 4.503 4.340 0.000 0.000 0.246 5116 L C 0.168 177.131 176.870 0.154 0.000 1.268 5116 L CA -0.358 54.596 54.840 0.189 0.000 1.054 5116 L CB -0.612 41.605 42.059 0.264 0.000 1.393 5116 L HN 0.515 nan 8.230 nan 0.000 0.532 5117 D N -1.237 119.227 120.400 0.106 0.000 2.621 5117 D HA 0.366 5.006 4.640 0.000 0.000 0.255 5117 D C 0.731 177.085 176.300 0.090 0.000 1.122 5117 D CA -0.310 53.738 54.000 0.079 0.000 1.096 5117 D CB 1.807 42.635 40.800 0.047 0.000 1.282 5117 D HN -0.072 nan 8.370 nan 0.000 0.619 5118 G N -1.435 107.401 108.800 0.060 0.000 2.728 5118 G HA2 0.275 4.235 3.960 0.000 0.000 0.203 5118 G HA3 0.275 4.235 3.960 0.000 0.000 0.203 5118 G C 1.242 176.146 174.900 0.007 0.000 1.073 5118 G CA 0.609 45.749 45.100 0.067 0.000 0.778 5118 G HN 0.614 nan 8.290 nan 0.000 0.553 5119 A N 1.889 124.664 122.820 -0.074 0.000 1.933 5119 A HA -0.013 4.307 4.320 0.000 0.000 0.218 5119 A C 2.684 180.348 177.584 0.132 0.000 1.175 5119 A CA 2.476 54.423 52.037 -0.150 0.000 0.628 5119 A CB -0.742 18.229 19.000 -0.050 0.000 0.814 5119 A HN 0.755 nan 8.150 nan 0.000 0.444 5120 S N 0.429 116.225 115.700 0.159 0.000 2.387 5120 S HA -0.161 4.309 4.470 0.000 0.000 0.230 5120 S C 1.703 176.456 174.600 0.255 0.000 1.035 5120 S CA 1.611 59.944 58.200 0.222 0.000 1.014 5120 S CB -0.833 62.441 63.200 0.123 0.000 0.836 5120 S HN 0.457 nan 8.310 nan 0.000 0.466 5121 L N 0.781 122.130 121.223 0.211 0.000 2.456 5121 L HA 0.001 4.341 4.340 0.000 0.000 0.224 5121 L C 2.250 179.218 176.870 0.162 0.000 1.148 5121 L CA 1.025 55.974 54.840 0.183 0.000 0.825 5121 L CB -0.701 41.462 42.059 0.175 0.000 0.937 5121 L HN 0.506 nan 8.230 nan 0.000 0.450 5122 H N -1.876 117.142 119.070 -0.086 0.000 2.539 5122 H HA 0.045 4.601 4.556 0.000 0.000 0.267 5122 H C 1.215 176.156 175.328 -0.645 0.000 0.982 5122 H CA 0.441 56.282 56.048 -0.345 0.000 1.146 5122 H CB 0.461 29.954 29.762 -0.449 0.000 1.382 5122 H HN 0.345 nan 8.280 nan 0.000 0.577 5123 F N -0.269 119.704 119.950 0.039 0.000 2.699 5123 F HA 0.434 4.961 4.527 0.000 0.000 0.295 5123 F C 0.839 176.550 175.800 -0.150 0.000 1.052 5123 F CA -0.015 57.948 58.000 -0.062 0.000 1.239 5123 F CB 1.030 39.974 39.000 -0.093 0.000 1.018 5123 F HN -0.038 nan 8.300 nan 0.000 0.627 5124 A N 0.416 123.250 122.820 0.024 0.000 2.589 5124 A HA 0.613 4.933 4.320 0.000 0.000 0.296 5124 A C -2.795 174.807 177.584 0.030 0.000 1.062 5124 A CA -1.400 50.582 52.037 -0.091 0.000 0.686 5124 A CB 0.648 19.390 19.000 -0.430 0.000 1.282 5124 A HN -0.164 nan 8.150 nan 0.000 0.404 5125 P HA 0.108 nan 4.420 nan 0.000 0.271 5125 P C 0.802 178.183 177.300 0.135 0.000 1.233 5125 P CA -0.193 62.958 63.100 0.086 0.000 0.789 5125 P CB 0.489 32.236 31.700 0.079 0.000 0.951 5126 M N 1.447 121.114 119.600 0.111 0.000 2.195 5126 M HA -0.191 4.289 4.480 0.000 0.000 0.260 5126 M C 1.476 177.852 176.300 0.127 0.000 1.066 5126 M CA 1.955 57.325 55.300 0.117 0.000 1.089 5126 M CB -1.269 31.386 32.600 0.090 0.000 1.377 5126 M HN 0.310 nan 8.290 nan 0.000 0.411 5127 E N -0.911 119.362 120.200 0.122 0.000 2.265 5127 E HA -0.079 4.271 4.350 0.000 0.000 0.196 5127 E C 0.238 176.907 176.600 0.115 0.000 0.996 5127 E CA 0.517 56.976 56.400 0.100 0.000 0.832 5127 E CB -0.480 29.270 29.700 0.083 0.000 0.756 5127 E HN 0.479 nan 8.360 nan 0.000 0.491 5128 F N 2.595 122.564 119.950 0.033 0.000 2.495 5128 F HA 0.164 4.691 4.527 0.000 0.000 0.365 5128 F C -1.969 173.848 175.800 0.027 0.000 1.090 5128 F CA -2.900 55.119 58.000 0.032 0.000 1.235 5128 F CB 0.566 39.592 39.000 0.042 0.000 1.119 5128 F HN -0.125 nan 8.300 nan 0.000 0.562 5129 P HA 0.152 nan 4.420 nan 0.000 0.281 5129 P C -1.284 176.074 177.300 0.096 0.000 1.252 5129 P CA -0.379 62.665 63.100 -0.093 0.000 0.778 5129 P CB 1.245 32.812 31.700 -0.221 0.000 0.895 5130 A N 4.195 127.076 122.820 0.101 0.000 3.091 5130 A HA 0.271 4.591 4.320 0.000 0.000 0.264 5130 A C 0.260 177.875 177.584 0.052 0.000 1.673 5130 A CA -0.425 51.676 52.037 0.106 0.000 1.362 5130 A CB -0.836 18.200 19.000 0.060 0.000 1.137 5130 A HN 0.478 nan 8.150 nan 0.000 0.617 5131 V N 1.735 121.682 119.914 0.056 0.000 2.539 5131 V HA 0.697 4.817 4.120 0.000 0.000 0.292 5131 V C 0.624 176.748 176.094 0.050 0.000 1.045 5131 V CA -0.193 62.125 62.300 0.030 0.000 0.945 5131 V CB 1.347 33.166 31.823 -0.005 0.000 0.993 5131 V HN 0.888 nan 8.190 nan 0.000 0.464 5132 A N 4.300 127.147 122.820 0.044 0.000 2.351 5132 A HA 0.422 4.742 4.320 0.000 0.000 0.257 5132 A C 0.031 177.660 177.584 0.075 0.000 1.087 5132 A CA -0.205 51.861 52.037 0.050 0.000 0.798 5132 A CB 0.243 19.263 19.000 0.035 0.000 1.033 5132 A HN 1.052 nan 8.150 nan 0.000 0.488 5133 D N 0.227 120.673 120.400 0.076 0.000 2.382 5133 D HA 0.140 4.780 4.640 0.000 0.000 0.245 5133 D C 0.654 177.024 176.300 0.116 0.000 1.120 5133 D CA -0.187 53.874 54.000 0.102 0.000 0.890 5133 D CB 0.203 41.056 40.800 0.087 0.000 1.201 5133 D HN 0.368 nan 8.370 nan 0.000 0.433 5134 F N 3.853 123.812 119.950 0.015 0.000 2.102 5134 F HA -0.088 4.439 4.527 0.000 0.000 0.298 5134 F C 2.084 177.890 175.800 0.010 0.000 1.105 5134 F CA 1.735 59.740 58.000 0.009 0.000 1.239 5134 F CB -0.571 38.433 39.000 0.006 0.000 0.991 5134 F HN 0.520 nan 8.300 nan 0.000 0.474 5135 A N -0.478 122.305 122.820 -0.062 0.000 1.883 5135 A HA -0.244 4.076 4.320 0.000 0.000 0.217 5135 A C 2.408 179.889 177.584 -0.171 0.000 1.186 5135 A CA 1.947 53.896 52.037 -0.146 0.000 0.624 5135 A CB -1.671 17.323 19.000 -0.009 0.000 0.822 5135 A HN 0.566 nan 8.150 nan 0.000 0.444 5136 C N -1.211 118.036 119.300 -0.089 0.000 2.432 5136 C HA -0.085 4.375 4.460 0.000 0.000 0.277 5136 C C 3.051 177.979 174.990 -0.103 0.000 1.249 5136 C CA 1.544 60.523 59.018 -0.065 0.000 1.725 5136 C CB -1.579 26.156 27.740 -0.008 0.000 2.028 5136 C HN 0.654 nan 8.230 nan 0.000 0.477 5137 T N 0.543 115.020 114.554 -0.127 0.000 2.720 5137 T HA -0.169 4.181 4.350 0.000 0.000 0.268 5137 T C 1.776 176.354 174.700 -0.203 0.000 1.037 5137 T CA 2.165 64.186 62.100 -0.131 0.000 1.144 5137 T CB -0.513 68.299 68.868 -0.093 0.000 0.864 5137 T HN 0.606 nan 8.240 nan 0.000 0.444 5138 T N 1.933 116.263 114.554 -0.373 0.000 2.708 5138 T HA -0.023 4.327 4.350 0.000 0.000 0.266 5138 T C 2.418 176.999 174.700 -0.198 0.000 1.037 5138 T CA 1.179 63.057 62.100 -0.369 0.000 1.146 5138 T CB -0.557 67.965 68.868 -0.578 0.000 0.865 5138 T HN 0.440 nan 8.240 nan 0.000 0.435 5139 A N 1.126 123.847 122.820 -0.165 0.000 1.902 5139 A HA 0.004 4.324 4.320 0.000 0.000 0.217 5139 A C 2.304 179.842 177.584 -0.077 0.000 1.181 5139 A CA 1.228 53.205 52.037 -0.100 0.000 0.623 5139 A CB -0.818 18.134 19.000 -0.079 0.000 0.818 5139 A HN 0.473 nan 8.150 nan 0.000 0.443 5140 L N -0.745 120.433 121.223 -0.075 0.000 2.027 5140 L HA -0.144 4.197 4.340 0.000 0.000 0.206 5140 L C 2.548 179.388 176.870 -0.050 0.000 1.074 5140 L CA 1.070 55.879 54.840 -0.050 0.000 0.745 5140 L CB -0.656 41.380 42.059 -0.039 0.000 0.898 5140 L HN 0.235 nan 8.230 nan 0.000 0.433 5141 V N -0.036 119.839 119.914 -0.063 0.000 2.295 5141 V HA -0.289 3.831 4.120 0.000 0.000 0.246 5141 V C 2.394 178.457 176.094 -0.053 0.000 1.049 5141 V CA 1.918 64.185 62.300 -0.055 0.000 1.024 5141 V CB -0.503 31.283 31.823 -0.062 0.000 0.648 5141 V HN 0.452 nan 8.190 nan 0.000 0.447 5142 E N 0.080 120.243 120.200 -0.062 0.000 2.110 5142 E HA -0.175 4.175 4.350 0.000 0.000 0.193 5142 E C 2.310 178.883 176.600 -0.045 0.000 0.988 5142 E CA 1.235 57.604 56.400 -0.052 0.000 0.804 5142 E CB -0.322 29.344 29.700 -0.056 0.000 0.745 5142 E HN 0.606 nan 8.360 nan 0.000 0.458 5143 A N 1.430 124.223 122.820 -0.045 0.000 1.898 5143 A HA -0.092 4.228 4.320 0.000 0.000 0.216 5143 A C 2.376 179.937 177.584 -0.039 0.000 1.181 5143 A CA 1.582 53.595 52.037 -0.039 0.000 0.620 5143 A CB -0.549 18.430 19.000 -0.036 0.000 0.819 5143 A HN 0.291 nan 8.150 nan 0.000 0.442 5144 A N -0.094 122.704 122.820 -0.037 0.000 1.902 5144 A HA -0.149 4.171 4.320 0.000 0.000 0.217 5144 A C 2.101 179.660 177.584 -0.042 0.000 1.181 5144 A CA 1.777 53.794 52.037 -0.035 0.000 0.623 5144 A CB -0.409 18.572 19.000 -0.031 0.000 0.818 5144 A HN 0.546 nan 8.150 nan 0.000 0.443 5145 K N 0.455 120.829 120.400 -0.042 0.000 2.057 5145 K HA -0.139 4.181 4.320 0.000 0.000 0.207 5145 K C 2.391 178.966 176.600 -0.042 0.000 1.049 5145 K CA 1.630 57.892 56.287 -0.041 0.000 0.931 5145 K CB -0.281 32.197 32.500 -0.037 0.000 0.714 5145 K HN 0.662 nan 8.250 nan 0.000 0.440 5146 S N 1.757 117.432 115.700 -0.041 0.000 2.402 5146 S HA -0.166 4.304 4.470 0.000 0.000 0.233 5146 S C 1.862 176.431 174.600 -0.052 0.000 1.030 5146 S CA 1.447 59.622 58.200 -0.042 0.000 1.003 5146 S CB -0.743 62.433 63.200 -0.040 0.000 0.813 5146 S HN 0.523 nan 8.310 nan 0.000 0.477 5147 I N -2.653 117.879 120.570 -0.063 0.000 3.904 5147 I HA 0.592 4.762 4.170 0.000 0.000 0.333 5147 I C 1.211 177.275 176.117 -0.088 0.000 1.361 5147 I CA 0.025 61.270 61.300 -0.090 0.000 1.116 5147 I CB -0.498 37.425 38.000 -0.128 0.000 1.028 5147 I HN 0.329 nan 8.210 nan 0.000 0.398 5148 G N 1.764 110.528 108.800 -0.061 0.000 2.179 5148 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 5148 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 5148 G C 0.459 175.335 174.900 -0.040 0.000 1.010 5148 G CA 0.185 45.256 45.100 -0.048 0.000 0.736 5148 G HN 0.976 nan 8.290 nan 0.000 0.513 5149 A N -0.297 122.499 122.820 -0.040 0.000 2.425 5149 A HA 0.630 4.950 4.320 0.000 0.000 0.242 5149 A C 0.882 178.440 177.584 -0.043 0.000 1.077 5149 A CA 0.994 53.020 52.037 -0.018 0.000 0.781 5149 A CB 0.369 19.369 19.000 -0.000 0.000 1.020 5149 A HN 0.795 nan 8.150 nan 0.000 0.494 5150 T N 2.940 117.467 114.554 -0.046 0.000 2.738 5150 T HA 0.395 4.745 4.350 0.000 0.000 0.294 5150 T C 0.181 174.756 174.700 -0.208 0.000 0.914 5150 T CA 0.372 62.403 62.100 -0.115 0.000 1.052 5150 T CB -0.107 68.715 68.868 -0.076 0.000 0.897 5150 T HN 0.648 nan 8.240 nan 0.000 0.522 5151 T N 4.294 118.693 114.554 -0.259 0.000 2.895 5151 T HA 0.396 4.746 4.350 0.000 0.000 0.283 5151 T C -0.433 174.015 174.700 -0.420 0.000 1.014 5151 T CA -0.759 61.190 62.100 -0.251 0.000 1.037 5151 T CB 0.775 69.577 68.868 -0.110 0.000 1.006 5151 T HN 0.503 nan 8.240 nan 0.000 0.468 5152 H N 1.084 120.158 119.070 0.008 0.000 2.658 5152 H HA 0.451 5.007 4.556 0.000 0.000 0.337 5152 H C -1.057 174.272 175.328 0.002 0.000 1.009 5152 H CA -0.434 55.618 56.048 0.007 0.000 1.231 5152 H CB 1.486 31.254 29.762 0.010 0.000 1.508 5152 H HN 0.263 nan 8.280 nan 0.000 0.517 5153 V N 2.935 122.909 119.914 0.100 0.000 2.370 5153 V HA 0.729 4.849 4.120 0.000 0.000 0.283 5153 V C 0.654 176.779 176.094 0.052 0.000 1.023 5153 V CA -0.209 62.125 62.300 0.057 0.000 0.857 5153 V CB 1.213 33.056 31.823 0.034 0.000 0.985 5153 V HN 1.045 nan 8.190 nan 0.000 0.443 5154 G N 3.256 112.077 108.800 0.035 0.000 2.364 5154 G HA2 0.433 4.393 3.960 0.000 0.000 0.286 5154 G HA3 0.433 4.393 3.960 0.000 0.000 0.286 5154 G C -1.312 173.585 174.900 -0.006 0.000 1.241 5154 G CA -0.459 44.651 45.100 0.017 0.000 0.887 5154 G HN 0.462 nan 8.290 nan 0.000 0.484 5155 V N 0.718 120.618 119.914 -0.025 0.000 2.607 5155 V HA 0.635 4.755 4.120 0.000 0.000 0.289 5155 V C 0.300 176.339 176.094 -0.091 0.000 1.053 5155 V CA 0.011 62.277 62.300 -0.056 0.000 0.996 5155 V CB 1.308 33.092 31.823 -0.064 0.000 0.995 5155 V HN 0.765 nan 8.190 nan 0.000 0.476 5156 T N 3.118 117.605 114.554 -0.112 0.000 2.876 5156 T HA 0.659 5.009 4.350 0.000 0.000 0.289 5156 T C -0.190 174.384 174.700 -0.210 0.000 1.014 5156 T CA -0.308 61.707 62.100 -0.141 0.000 0.986 5156 T CB 1.701 70.520 68.868 -0.082 0.000 1.021 5156 T HN 0.926 nan 8.240 nan 0.000 0.458 5157 A N 2.067 124.712 122.820 -0.292 0.000 2.276 5157 A HA 0.633 4.953 4.320 0.000 0.000 0.300 5157 A C 0.337 177.853 177.584 -0.113 0.000 1.235 5157 A CA -0.449 51.372 52.037 -0.362 0.000 0.867 5157 A CB 0.400 19.011 19.000 -0.649 0.000 1.137 5157 A HN 0.627 nan 8.150 nan 0.000 0.527 5158 S N 2.112 117.758 115.700 -0.090 0.000 2.448 5158 S HA 0.501 4.971 4.470 0.000 0.000 0.320 5158 S C -0.007 174.599 174.600 0.009 0.000 1.071 5158 S CA -0.316 57.872 58.200 -0.019 0.000 1.113 5158 S CB 0.308 63.492 63.200 -0.026 0.000 0.972 5158 S HN 0.964 nan 8.310 nan 0.000 0.465 5159 S N 3.331 119.039 115.700 0.013 0.000 2.509 5159 S HA 0.348 4.818 4.470 0.000 0.000 0.297 5159 S C 0.459 175.039 174.600 -0.033 0.000 1.118 5159 S CA -0.620 57.565 58.200 -0.025 0.000 1.074 5159 S CB 1.173 64.296 63.200 -0.130 0.000 1.038 5159 S HN 0.711 nan 8.310 nan 0.000 0.498 5160 D N 2.021 122.411 120.400 -0.016 0.000 2.371 5160 D HA 0.104 4.744 4.640 0.000 0.000 0.221 5160 D C 0.715 177.007 176.300 -0.014 0.000 0.986 5160 D CA 0.837 54.837 54.000 0.001 0.000 0.899 5160 D CB 0.179 40.998 40.800 0.031 0.000 0.902 5160 D HN 0.724 nan 8.370 nan 0.000 0.530 5161 T N -4.042 110.472 114.554 -0.067 0.000 2.906 5161 T HA 0.294 4.644 4.350 0.000 0.000 0.295 5161 T C 0.382 175.029 174.700 -0.088 0.000 1.075 5161 T CA -0.882 61.194 62.100 -0.041 0.000 1.005 5161 T CB 1.201 70.035 68.868 -0.056 0.000 1.136 5161 T HN -0.121 nan 8.240 nan 0.000 0.498 5162 F N -0.004 119.827 119.950 -0.198 0.000 2.473 5162 F HA 0.259 4.786 4.527 0.000 0.000 0.294 5162 F C 0.826 176.301 175.800 -0.540 0.000 1.103 5162 F CA 0.501 58.273 58.000 -0.381 0.000 1.442 5162 F CB 0.007 38.743 39.000 -0.439 0.000 1.097 5162 F HN 0.678 nan 8.300 nan 0.000 0.547 5163 Y N 0.763 121.047 120.300 -0.028 0.000 2.435 5163 Y HA 0.180 4.730 4.550 0.000 0.000 0.251 5163 Y C -0.436 175.301 175.900 -0.271 0.000 1.077 5163 Y CA 0.415 58.443 58.100 -0.120 0.000 1.243 5163 Y CB -1.894 36.574 38.460 0.014 0.000 1.107 5163 Y HN -0.246 nan 8.280 nan 0.000 0.496 5164 P HA -0.141 nan 4.420 nan 0.000 0.215 5164 P C 1.520 178.534 177.300 -0.477 0.000 1.153 5164 P CA 2.320 65.292 63.100 -0.214 0.000 0.853 5164 P CB -0.251 31.390 31.700 -0.099 0.000 0.788 5165 G N -0.170 108.228 108.800 -0.670 0.000 2.470 5165 G HA2 -0.212 3.749 3.960 0.000 0.000 0.220 5165 G HA3 -0.212 3.749 3.960 0.000 0.000 0.220 5165 G C 1.393 175.825 174.900 -0.781 0.000 1.121 5165 G CA 0.328 44.726 45.100 -1.169 0.000 0.766 5165 G HN 0.399 nan 8.290 nan 0.000 0.553 5166 Q N -0.630 118.732 119.800 -0.729 0.000 2.188 5166 Q HA 0.209 4.549 4.340 0.000 0.000 0.212 5166 Q C 0.058 175.726 176.000 -0.553 0.000 0.846 5166 Q CA -0.233 54.904 55.803 -1.108 0.000 0.989 5166 Q CB 0.467 28.435 28.738 -1.283 0.000 1.114 5166 Q HN 0.627 nan 8.270 nan 0.000 0.488 5167 E N 1.675 121.674 120.200 -0.335 0.000 2.269 5167 E HA -0.241 4.109 4.350 0.000 0.000 0.223 5167 E C -0.997 175.429 176.600 -0.290 0.000 1.244 5167 E CA 0.159 56.413 56.400 -0.243 0.000 0.713 5167 E CB -0.319 29.383 29.700 0.003 0.000 1.178 5167 E HN 0.324 nan 8.360 nan 0.000 0.370 5168 R N 0.264 120.590 120.500 -0.291 0.000 2.297 5168 R HA 0.216 4.557 4.340 0.000 0.000 0.308 5168 R C 0.121 176.323 176.300 -0.164 0.000 1.029 5168 R CA -0.258 55.772 56.100 -0.118 0.000 0.929 5168 R CB 0.512 30.800 30.300 -0.021 0.000 1.046 5168 R HN 0.214 nan 8.270 nan 0.000 0.461 5169 Y N 0.168 120.506 120.300 0.063 0.000 2.449 5169 Y HA -0.009 4.542 4.550 0.000 0.000 0.254 5169 Y C 0.724 176.655 175.900 0.052 0.000 1.140 5169 Y CA -0.311 57.819 58.100 0.051 0.000 1.272 5169 Y CB 0.465 38.944 38.460 0.032 0.000 1.114 5169 Y HN 0.541 nan 8.280 nan 0.000 0.525 5170 D N 1.541 122.065 120.400 0.207 0.000 2.671 5170 D HA 0.036 4.676 4.640 0.000 0.000 0.228 5170 D C 0.176 176.545 176.300 0.116 0.000 1.102 5170 D CA 0.304 54.396 54.000 0.154 0.000 1.044 5170 D CB -0.268 40.628 40.800 0.160 0.000 1.113 5170 D HN 0.253 nan 8.370 nan 0.000 0.480 5171 T N -3.416 111.175 114.554 0.060 0.000 2.838 5171 T HA 0.203 4.553 4.350 0.000 0.000 0.292 5171 T C 0.822 175.529 174.700 0.013 0.000 1.113 5171 T CA -0.973 61.108 62.100 -0.031 0.000 1.008 5171 T CB 1.160 69.982 68.868 -0.076 0.000 1.259 5171 T HN 0.114 nan 8.240 nan 0.000 0.520 5172 Y N 1.646 121.877 120.300 -0.115 0.000 2.081 5172 Y HA -0.195 4.355 4.550 0.000 0.000 0.280 5172 Y C 2.747 178.626 175.900 -0.035 0.000 1.163 5172 Y CA 2.892 60.948 58.100 -0.072 0.000 1.135 5172 Y CB -0.335 38.071 38.460 -0.089 0.000 0.970 5172 Y HN 0.764 nan 8.280 nan 0.000 0.498 5173 S N -1.005 114.636 115.700 -0.099 0.000 2.446 5173 S HA 0.127 4.597 4.470 0.000 0.000 0.225 5173 S C 1.842 176.399 174.600 -0.073 0.000 1.016 5173 S CA 0.587 58.693 58.200 -0.157 0.000 0.943 5173 S CB -0.488 62.709 63.200 -0.004 0.000 0.786 5173 S HN 1.006 nan 8.310 nan 0.000 0.508 5174 G N 2.165 110.962 108.800 -0.005 0.000 2.166 5174 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 5174 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 5174 G C 0.036 175.042 174.900 0.176 0.000 0.986 5174 G CA 0.593 45.742 45.100 0.081 0.000 0.683 5174 G HN 1.030 nan 8.290 nan 0.000 0.527 5175 R N -1.489 119.078 120.500 0.112 0.000 2.854 5175 R HA 0.813 5.153 4.340 0.000 0.000 0.271 5175 R C -1.179 175.148 176.300 0.045 0.000 0.996 5175 R CA -0.996 55.193 56.100 0.147 0.000 0.961 5175 R CB 2.192 32.547 30.300 0.092 0.000 1.182 5175 R HN 0.243 nan 8.270 nan 0.000 0.479 5176 V N 2.714 122.661 119.914 0.054 0.000 2.531 5176 V HA 0.233 4.353 4.120 0.000 0.000 0.301 5176 V C 0.027 176.172 176.094 0.086 0.000 1.034 5176 V CA -1.026 61.254 62.300 -0.034 0.000 0.865 5176 V CB 1.731 33.389 31.823 -0.276 0.000 0.995 5176 V HN 0.698 nan 8.190 nan 0.000 0.424 5177 V N 6.027 126.010 119.914 0.114 0.000 2.928 5177 V HA 0.011 4.131 4.120 0.000 0.000 0.307 5177 V C 1.899 178.053 176.094 0.100 0.000 1.105 5177 V CA 0.944 63.314 62.300 0.117 0.000 1.223 5177 V CB 0.809 32.719 31.823 0.144 0.000 0.930 5177 V HN 0.989 nan 8.190 nan 0.000 0.499 5178 R N 3.881 124.413 120.500 0.052 0.000 2.133 5178 R HA -0.251 4.089 4.340 0.000 0.000 0.245 5178 R C 2.323 178.599 176.300 -0.039 0.000 1.137 5178 R CA 2.687 58.796 56.100 0.016 0.000 0.947 5178 R CB -0.432 29.867 30.300 -0.001 0.000 0.865 5178 R HN 0.853 nan 8.270 nan 0.000 0.437 5179 R N -0.622 119.811 120.500 -0.112 0.000 2.133 5179 R HA -0.187 4.153 4.340 0.000 0.000 0.247 5179 R C 1.595 177.636 176.300 -0.432 0.000 1.151 5179 R CA 2.187 58.099 56.100 -0.314 0.000 0.971 5179 R CB -0.277 29.734 30.300 -0.482 0.000 0.866 5179 R HN 0.357 nan 8.270 nan 0.000 0.447 5180 F N 0.303 120.266 119.950 0.023 0.000 2.749 5180 F HA 0.216 4.743 4.527 0.000 0.000 0.300 5180 F C 0.739 176.536 175.800 -0.005 0.000 1.103 5180 F CA -0.356 57.655 58.000 0.017 0.000 1.342 5180 F CB 0.325 39.340 39.000 0.024 0.000 1.098 5180 F HN -0.139 nan 8.300 nan 0.000 0.586 5181 K N 0.773 121.254 120.400 0.135 0.000 2.416 5181 K HA 0.268 4.588 4.320 0.000 0.000 0.283 5181 K C 1.177 177.826 176.600 0.082 0.000 1.037 5181 K CA 0.905 57.280 56.287 0.147 0.000 0.995 5181 K CB 0.256 32.837 32.500 0.134 0.000 0.938 5181 K HN 0.354 nan 8.250 nan 0.000 0.475 5182 G N 2.502 111.369 108.800 0.112 0.000 2.162 5182 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 5182 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 5182 G C 0.776 175.637 174.900 -0.065 0.000 0.976 5182 G CA 0.869 45.986 45.100 0.030 0.000 0.655 5182 G HN 0.783 nan 8.290 nan 0.000 0.533 5183 S N -0.619 115.043 115.700 -0.062 0.000 2.383 5183 S HA 0.027 4.497 4.470 0.000 0.000 0.227 5183 S C 2.271 176.645 174.600 -0.377 0.000 1.026 5183 S CA 1.659 59.681 58.200 -0.297 0.000 0.981 5183 S CB -0.278 62.902 63.200 -0.033 0.000 0.818 5183 S HN 0.728 nan 8.310 nan 0.000 0.472 5184 M N 1.533 121.155 119.600 0.036 0.000 2.117 5184 M HA -0.093 4.387 4.480 0.000 0.000 0.262 5184 M C 2.371 178.706 176.300 0.059 0.000 1.065 5184 M CA 2.007 57.425 55.300 0.197 0.000 1.114 5184 M CB -0.263 32.518 32.600 0.302 0.000 1.361 5184 M HN 0.515 nan 8.290 nan 0.000 0.408 5185 E N 0.105 120.306 120.200 0.002 0.000 2.110 5185 E HA -0.233 4.117 4.350 0.000 0.000 0.193 5185 E C 1.612 178.181 176.600 -0.051 0.000 0.988 5185 E CA 1.613 58.008 56.400 -0.008 0.000 0.804 5185 E CB -0.013 29.680 29.700 -0.010 0.000 0.745 5185 E HN 0.673 nan 8.360 nan 0.000 0.458 5186 E N -0.213 119.885 120.200 -0.171 0.000 2.028 5186 E HA -0.178 4.172 4.350 0.000 0.000 0.191 5186 E C 1.903 178.465 176.600 -0.064 0.000 0.988 5186 E CA 1.345 57.616 56.400 -0.215 0.000 0.799 5186 E CB -0.296 29.127 29.700 -0.462 0.000 0.755 5186 E HN 0.450 nan 8.360 nan 0.000 0.447 5187 W N 1.685 122.989 121.300 0.006 0.000 2.338 5187 W HA -0.231 4.429 4.660 0.000 0.000 0.304 5187 W C 2.548 179.031 176.519 -0.060 0.000 1.212 5187 W CA 0.439 57.759 57.345 -0.042 0.000 1.264 5187 W CB -0.199 29.196 29.460 -0.107 0.000 1.142 5187 W HN 0.135 nan 8.180 nan 0.000 0.512 5188 Q N 0.268 120.167 119.800 0.165 0.000 2.030 5188 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 5188 Q C 2.486 178.524 176.000 0.063 0.000 0.986 5188 Q CA 1.796 57.645 55.803 0.076 0.000 0.843 5188 Q CB -0.744 28.024 28.738 0.050 0.000 0.904 5188 Q HN 0.330 nan 8.270 nan 0.000 0.420 5189 A N 0.534 123.385 122.820 0.053 0.000 2.070 5189 A HA -0.128 4.192 4.320 0.000 0.000 0.220 5189 A C 1.861 179.477 177.584 0.054 0.000 1.159 5189 A CA 1.197 53.257 52.037 0.039 0.000 0.656 5189 A CB -0.377 18.633 19.000 0.017 0.000 0.800 5189 A HN 0.315 nan 8.150 nan 0.000 0.453 5190 M N -1.596 118.060 119.600 0.093 0.000 2.561 5190 M HA 0.175 4.655 4.480 0.000 0.000 0.238 5190 M C 1.348 177.693 176.300 0.075 0.000 1.131 5190 M CA 0.779 56.142 55.300 0.105 0.000 1.046 5190 M CB 0.311 33.026 32.600 0.193 0.000 1.532 5190 M HN 0.609 nan 8.290 nan 0.000 0.497 5191 G N 0.557 109.391 108.800 0.057 0.000 2.157 5191 G HA2 -0.199 3.761 3.960 0.000 0.000 0.239 5191 G HA3 -0.199 3.761 3.960 0.000 0.000 0.239 5191 G C 0.082 174.983 174.900 0.002 0.000 0.982 5191 G CA -0.276 44.839 45.100 0.026 0.000 0.650 5191 G HN 0.287 nan 8.290 nan 0.000 0.527 5192 V N 2.230 122.148 119.914 0.007 0.000 2.540 5192 V HA 0.155 4.275 4.120 0.000 0.000 0.297 5192 V C 1.924 177.962 176.094 -0.094 0.000 1.024 5192 V CA 1.194 63.454 62.300 -0.067 0.000 1.105 5192 V CB 1.057 32.811 31.823 -0.115 0.000 0.938 5192 V HN 0.422 nan 8.190 nan 0.000 0.482 5193 M N 3.409 122.946 119.600 -0.105 0.000 2.156 5193 M HA 0.047 4.527 4.480 0.000 0.000 0.264 5193 M C 0.839 177.062 176.300 -0.129 0.000 1.067 5193 M CA 1.330 56.567 55.300 -0.105 0.000 1.131 5193 M CB -0.110 32.445 32.600 -0.074 0.000 1.368 5193 M HN 0.950 nan 8.290 nan 0.000 0.416 5194 N N -1.907 116.694 118.700 -0.164 0.000 3.277 5194 N HA 0.198 4.938 4.740 0.000 0.000 0.278 5194 N C -1.884 173.487 175.510 -0.231 0.000 1.544 5194 N CA -0.661 52.294 53.050 -0.158 0.000 0.869 5194 N CB 1.315 39.765 38.487 -0.062 0.000 1.584 5194 N HN -0.075 nan 8.380 nan 0.000 0.564 5195 Y N -0.491 119.758 120.300 -0.084 0.000 2.409 5195 Y HA 0.485 5.036 4.550 0.000 0.000 0.343 5195 Y C -0.017 175.820 175.900 -0.105 0.000 0.973 5195 Y CA -0.245 57.787 58.100 -0.113 0.000 1.064 5195 Y CB 1.733 40.108 38.460 -0.141 0.000 1.207 5195 Y HN 0.802 nan 8.280 nan 0.000 0.452 5196 E N 0.119 120.374 120.200 0.092 0.000 2.435 5196 E HA 0.552 4.902 4.350 0.000 0.000 0.272 5196 E C -1.239 175.372 176.600 0.019 0.000 1.031 5196 E CA -0.780 55.640 56.400 0.033 0.000 0.872 5196 E CB 1.299 31.011 29.700 0.019 0.000 1.588 5196 E HN 0.457 nan 8.360 nan 0.000 0.460 5197 M N -0.354 119.255 119.600 0.015 0.000 2.410 5197 M HA 0.352 4.832 4.480 0.000 0.000 0.376 5197 M C -0.230 176.076 176.300 0.008 0.000 1.051 5197 M CA 0.156 55.462 55.300 0.010 0.000 0.949 5197 M CB 0.741 33.352 32.600 0.020 0.000 1.577 5197 M HN 0.532 nan 8.290 nan 0.000 0.560 5198 E N -0.731 119.472 120.200 0.005 0.000 2.535 5198 E HA 0.068 4.418 4.350 0.000 0.000 0.216 5198 E C 1.832 178.422 176.600 -0.016 0.000 0.845 5198 E CA 0.647 57.046 56.400 -0.002 0.000 1.306 5198 E CB 0.364 30.067 29.700 0.006 0.000 1.291 5198 E HN 0.314 nan 8.360 nan 0.000 0.635 5199 S N 0.991 116.683 115.700 -0.014 0.000 2.383 5199 S HA -0.154 4.316 4.470 0.000 0.000 0.229 5199 S C 2.221 176.805 174.600 -0.027 0.000 1.030 5199 S CA 1.114 59.301 58.200 -0.022 0.000 1.002 5199 S CB -0.342 62.847 63.200 -0.018 0.000 0.829 5199 S HN 0.231 nan 8.310 nan 0.000 0.467 5200 A N 1.652 124.461 122.820 -0.019 0.000 1.908 5200 A HA -0.045 4.275 4.320 0.000 0.000 0.218 5200 A C 2.441 180.019 177.584 -0.011 0.000 1.181 5200 A CA 2.168 54.202 52.037 -0.006 0.000 0.627 5200 A CB -1.624 17.380 19.000 0.006 0.000 0.818 5200 A HN 0.598 nan 8.150 nan 0.000 0.445 5201 T N -0.092 114.446 114.554 -0.027 0.000 2.732 5201 T HA -0.081 4.269 4.350 0.000 0.000 0.261 5201 T C 1.870 176.474 174.700 -0.160 0.000 1.040 5201 T CA 1.360 63.425 62.100 -0.060 0.000 1.145 5201 T CB -0.418 68.424 68.868 -0.043 0.000 0.866 5201 T HN 0.337 nan 8.240 nan 0.000 0.427 5202 L N 1.411 122.549 121.223 -0.141 0.000 1.970 5202 L HA -0.041 4.299 4.340 0.000 0.000 0.212 5202 L C 2.201 178.961 176.870 -0.183 0.000 1.071 5202 L CA 1.778 56.501 54.840 -0.194 0.000 0.751 5202 L CB -0.899 41.087 42.059 -0.121 0.000 0.889 5202 L HN 0.244 nan 8.230 nan 0.000 0.432 5203 L N -1.222 119.946 121.223 -0.092 0.000 2.046 5203 L HA -0.199 4.141 4.340 0.000 0.000 0.208 5203 L C 2.361 179.219 176.870 -0.019 0.000 1.077 5203 L CA 1.744 56.559 54.840 -0.040 0.000 0.747 5203 L CB -1.270 40.790 42.059 0.002 0.000 0.896 5203 L HN 0.331 nan 8.230 nan 0.000 0.432 5204 T N 0.628 115.168 114.554 -0.024 0.000 2.777 5204 T HA -0.188 4.162 4.350 0.000 0.000 0.266 5204 T C 1.854 176.463 174.700 -0.152 0.000 1.040 5204 T CA 1.847 63.954 62.100 0.012 0.000 1.141 5204 T CB -0.218 68.679 68.868 0.049 0.000 0.868 5204 T HN 0.454 nan 8.240 nan 0.000 0.444 5205 M N -0.076 119.305 119.600 -0.365 0.000 2.319 5205 M HA 0.047 4.527 4.480 0.000 0.000 0.265 5205 M C 2.122 178.175 176.300 -0.413 0.000 1.068 5205 M CA 1.306 56.194 55.300 -0.686 0.000 1.118 5205 M CB -0.958 30.771 32.600 -1.451 0.000 1.395 5205 M HN 0.167 nan 8.290 nan 0.000 0.435 5206 C N 1.230 120.361 119.300 -0.283 0.000 2.505 5206 C HA 0.258 4.718 4.460 0.000 0.000 0.279 5206 C C 3.235 178.204 174.990 -0.035 0.000 1.316 5206 C CA 0.864 59.782 59.018 -0.166 0.000 1.720 5206 C CB -0.859 26.795 27.740 -0.142 0.000 2.050 5206 C HN 0.747 nan 8.230 nan 0.000 0.493 5207 A N 0.955 123.793 122.820 0.029 0.000 2.067 5207 A HA -0.101 4.219 4.320 0.000 0.000 0.219 5207 A C 2.070 179.776 177.584 0.203 0.000 1.158 5207 A CA 1.989 54.125 52.037 0.165 0.000 0.661 5207 A CB -0.511 18.664 19.000 0.292 0.000 0.801 5207 A HN 0.698 nan 8.150 nan 0.000 0.452 5208 S N -2.053 113.634 115.700 -0.021 0.000 2.557 5208 S HA 0.241 4.711 4.470 0.000 0.000 0.223 5208 S C 0.726 175.280 174.600 -0.077 0.000 0.969 5208 S CA 0.040 58.120 58.200 -0.200 0.000 0.927 5208 S CB 0.116 62.924 63.200 -0.653 0.000 0.806 5208 S HN 0.602 nan 8.310 nan 0.000 0.489 5209 Q N 0.341 120.126 119.800 -0.025 0.000 2.057 5209 Q HA 0.339 4.679 4.340 0.000 0.000 0.216 5209 Q C 0.527 176.544 176.000 0.029 0.000 0.788 5209 Q CA 0.020 55.824 55.803 0.002 0.000 1.053 5209 Q CB 1.105 29.836 28.738 -0.012 0.000 1.210 5209 Q HN 0.613 nan 8.270 nan 0.000 0.455 5210 G N 1.540 110.368 108.800 0.047 0.000 2.221 5210 G HA2 -0.267 3.693 3.960 0.000 0.000 0.265 5210 G HA3 -0.267 3.693 3.960 0.000 0.000 0.265 5210 G C -0.202 174.740 174.900 0.070 0.000 1.041 5210 G CA 0.246 45.383 45.100 0.060 0.000 0.807 5210 G HN 0.258 nan 8.290 nan 0.000 0.502 5211 L N -0.805 120.461 121.223 0.073 0.000 2.342 5211 L HA 0.659 4.999 4.340 0.000 0.000 0.271 5211 L C 0.838 177.782 176.870 0.123 0.000 1.008 5211 L CA -1.210 53.704 54.840 0.122 0.000 0.818 5211 L CB 1.591 43.733 42.059 0.138 0.000 1.296 5211 L HN 0.063 nan 8.230 nan 0.000 0.427 5212 R N 1.651 122.245 120.500 0.157 0.000 2.297 5212 R HA 0.782 5.122 4.340 0.000 0.000 0.308 5212 R C -0.717 175.685 176.300 0.171 0.000 1.029 5212 R CA -0.465 55.713 56.100 0.130 0.000 0.929 5212 R CB 1.636 31.991 30.300 0.092 0.000 1.046 5212 R HN 0.718 nan 8.270 nan 0.000 0.461 5213 A N 1.351 124.240 122.820 0.115 0.000 2.515 5213 A HA 0.836 5.157 4.320 0.000 0.000 0.298 5213 A C -0.866 176.756 177.584 0.064 0.000 1.059 5213 A CA -0.596 51.507 52.037 0.110 0.000 0.698 5213 A CB 2.332 21.366 19.000 0.056 0.000 1.289 5213 A HN 0.771 nan 8.150 nan 0.000 0.404 5214 G N -0.313 108.522 108.800 0.058 0.000 2.684 5214 G HA2 0.679 4.639 3.960 0.000 0.000 0.290 5214 G HA3 0.679 4.639 3.960 0.000 0.000 0.290 5214 G C -1.283 173.634 174.900 0.028 0.000 1.425 5214 G CA -0.334 44.783 45.100 0.030 0.000 0.822 5214 G HN 1.157 nan 8.290 nan 0.000 0.482 5215 M N 0.919 120.528 119.600 0.015 0.000 2.421 5215 M HA 0.700 5.180 4.480 0.000 0.000 0.287 5215 M C -1.996 174.309 176.300 0.009 0.000 1.183 5215 M CA -0.866 54.443 55.300 0.015 0.000 0.916 5215 M CB 2.395 35.001 32.600 0.011 0.000 1.701 5215 M HN 0.724 nan 8.290 nan 0.000 0.470 5216 V N 3.572 123.493 119.914 0.012 0.000 2.841 5216 V HA 1.034 5.155 4.120 0.000 0.000 0.310 5216 V C -1.651 174.453 176.094 0.016 0.000 1.090 5216 V CA -0.011 62.296 62.300 0.012 0.000 0.930 5216 V CB 2.022 33.849 31.823 0.008 0.000 1.014 5216 V HN 1.085 nan 8.190 nan 0.000 0.425 5217 A N 3.691 126.523 122.820 0.020 0.000 2.572 5217 A HA 0.922 5.242 4.320 0.000 0.000 0.295 5217 A C -0.269 177.332 177.584 0.028 0.000 1.072 5217 A CA -0.168 51.882 52.037 0.021 0.000 0.691 5217 A CB 1.871 20.882 19.000 0.019 0.000 1.291 5217 A HN 1.638 nan 8.150 nan 0.000 0.404 5218 G N -0.022 108.791 108.800 0.023 0.000 2.348 5218 G HA2 0.532 4.492 3.960 0.000 0.000 0.312 5218 G HA3 0.532 4.492 3.960 0.000 0.000 0.312 5218 G C -0.588 174.325 174.900 0.021 0.000 1.126 5218 G CA -0.366 44.748 45.100 0.024 0.000 0.865 5218 G HN 0.916 nan 8.290 nan 0.000 0.474 5219 V N 3.655 123.588 119.914 0.031 0.000 2.427 5219 V HA 0.142 4.262 4.120 0.000 0.000 0.268 5219 V C 1.252 177.353 176.094 0.012 0.000 1.046 5219 V CA -0.068 62.248 62.300 0.025 0.000 0.970 5219 V CB 0.779 32.624 31.823 0.038 0.000 1.001 5219 V HN 0.771 nan 8.190 nan 0.000 0.476 5220 I N 3.153 123.727 120.570 0.007 0.000 4.082 5220 I HA 0.603 4.773 4.170 0.000 0.000 0.337 5220 I C 0.070 176.189 176.117 0.004 0.000 1.352 5220 I CA 0.126 61.427 61.300 0.000 0.000 1.097 5220 I CB 1.015 39.014 38.000 -0.002 0.000 1.048 5220 I HN 0.426 nan 8.210 nan 0.000 0.393 5221 V N 0.960 120.878 119.914 0.007 0.000 3.234 5221 V HA 0.435 4.555 4.120 0.000 0.000 0.280 5221 V C -2.040 174.056 176.094 0.003 0.000 1.580 5221 V CA -0.606 61.698 62.300 0.006 0.000 1.032 5221 V CB 2.379 34.209 31.823 0.011 0.000 1.203 5221 V HN 0.404 nan 8.190 nan 0.000 0.459 5222 N N 3.309 122.009 118.700 -0.000 0.000 2.480 5222 N HA 0.461 5.201 4.740 0.000 0.000 0.289 5222 N C 0.529 176.039 175.510 0.000 0.000 1.073 5222 N CA -0.525 52.522 53.050 -0.005 0.000 0.885 5222 N CB 2.403 40.879 38.487 -0.018 0.000 1.421 5222 N HN 0.690 nan 8.380 nan 0.000 0.503 5223 R N 0.029 120.536 120.500 0.010 0.000 2.096 5223 R HA -0.064 4.276 4.340 0.000 0.000 0.235 5223 R C 1.071 177.382 176.300 0.017 0.000 1.127 5223 R CA 1.740 57.853 56.100 0.020 0.000 0.968 5223 R CB -0.285 30.040 30.300 0.042 0.000 0.861 5223 R HN 0.631 nan 8.270 nan 0.000 0.440 5224 T N -0.187 114.372 114.554 0.007 0.000 3.722 5224 T HA 0.013 4.363 4.350 0.000 0.000 0.247 5224 T C 0.036 174.726 174.700 -0.017 0.000 1.004 5224 T CA -0.160 61.938 62.100 -0.003 0.000 0.947 5224 T CB -0.564 68.295 68.868 -0.016 0.000 1.114 5224 T HN 0.413 nan 8.240 nan 0.000 0.633 5237 T N 0.701 115.084 114.554 -0.286 0.000 2.737 5237 T HA -0.128 4.222 4.350 0.000 0.000 0.265 5237 T C 1.375 175.994 174.700 -0.134 0.000 1.038 5237 T CA 1.596 63.561 62.100 -0.226 0.000 1.144 5237 T CB -0.117 68.690 68.868 -0.102 0.000 0.866 5237 T HN 0.391 nan 8.240 nan 0.000 0.434 5238 E N 0.823 120.968 120.200 -0.091 0.000 2.077 5238 E HA -0.137 4.213 4.350 0.000 0.000 0.193 5238 E C 2.288 178.876 176.600 -0.020 0.000 0.989 5238 E CA 1.308 57.682 56.400 -0.043 0.000 0.800 5238 E CB -0.074 29.602 29.700 -0.039 0.000 0.746 5238 E HN 0.344 nan 8.360 nan 0.000 0.452 5239 S N -0.373 115.307 115.700 -0.032 0.000 2.383 5239 S HA -0.188 4.282 4.470 0.000 0.000 0.229 5239 S C 1.618 176.309 174.600 0.152 0.000 1.030 5239 S CA 1.364 59.589 58.200 0.041 0.000 1.002 5239 S CB -0.488 62.745 63.200 0.055 0.000 0.829 5239 S HN 0.494 nan 8.310 nan 0.000 0.467 5240 H N 0.690 119.752 119.070 -0.014 0.000 2.363 5240 H HA 0.103 4.659 4.556 0.000 0.000 0.301 5240 H C 2.529 177.849 175.328 -0.014 0.000 1.074 5240 H CA 0.671 56.711 56.048 -0.013 0.000 1.354 5240 H CB -0.109 29.646 29.762 -0.011 0.000 1.397 5240 H HN 0.451 nan 8.280 nan 0.000 0.516 5241 A N 0.859 123.747 122.820 0.114 0.000 1.933 5241 A HA -0.117 4.203 4.320 0.000 0.000 0.218 5241 A C 2.581 180.185 177.584 0.034 0.000 1.175 5241 A CA 1.291 53.361 52.037 0.055 0.000 0.628 5241 A CB -0.711 18.307 19.000 0.031 0.000 0.814 5241 A HN 0.185 nan 8.150 nan 0.000 0.444 5242 V N 0.175 120.107 119.914 0.030 0.000 2.358 5242 V HA -0.232 3.888 4.120 0.000 0.000 0.246 5242 V C 2.506 178.606 176.094 0.009 0.000 1.047 5242 V CA 2.236 64.542 62.300 0.010 0.000 1.035 5242 V CB -0.599 31.223 31.823 -0.002 0.000 0.658 5242 V HN 0.664 nan 8.190 nan 0.000 0.452 5243 K N 0.156 120.569 120.400 0.023 0.000 2.032 5243 K HA -0.174 4.146 4.320 0.000 0.000 0.209 5243 K C 2.109 178.705 176.600 -0.006 0.000 1.048 5243 K CA 1.808 58.098 56.287 0.005 0.000 0.927 5243 K CB -0.246 32.255 32.500 0.000 0.000 0.712 5243 K HN 0.416 nan 8.250 nan 0.000 0.441 5244 I N 0.443 121.014 120.570 0.002 0.000 2.179 5244 I HA -0.259 3.911 4.170 0.000 0.000 0.242 5244 I C 2.364 178.475 176.117 -0.010 0.000 1.088 5244 I CA 0.899 62.194 61.300 -0.008 0.000 1.357 5244 I CB -0.228 37.772 38.000 0.001 0.000 1.051 5244 I HN 0.068 nan 8.210 nan 0.000 0.409 5245 V N 0.254 120.166 119.914 -0.003 0.000 2.515 5245 V HA -0.172 3.948 4.120 0.000 0.000 0.250 5245 V C 2.274 178.362 176.094 -0.010 0.000 1.058 5245 V CA 1.506 63.802 62.300 -0.005 0.000 1.064 5245 V CB 0.229 32.052 31.823 0.001 0.000 0.675 5245 V HN 0.215 nan 8.190 nan 0.000 0.461 5246 V N -0.090 119.818 119.914 -0.011 0.000 2.488 5246 V HA -0.120 4.000 4.120 0.000 0.000 0.246 5246 V C 2.511 178.595 176.094 -0.016 0.000 1.046 5246 V CA 1.985 64.277 62.300 -0.013 0.000 1.053 5246 V CB -0.425 31.391 31.823 -0.013 0.000 0.679 5246 V HN 0.623 nan 8.190 nan 0.000 0.458 5247 E N 0.963 121.152 120.200 -0.018 0.000 2.106 5247 E HA -0.132 4.218 4.350 0.000 0.000 0.192 5247 E C 2.091 178.675 176.600 -0.025 0.000 0.984 5247 E CA 1.551 57.938 56.400 -0.023 0.000 0.806 5247 E CB -0.381 29.303 29.700 -0.026 0.000 0.750 5247 E HN 0.505 nan 8.360 nan 0.000 0.458 5248 A N 0.589 123.393 122.820 -0.026 0.000 1.929 5248 A HA 0.063 4.383 4.320 0.000 0.000 0.216 5248 A C 2.407 179.973 177.584 -0.030 0.000 1.176 5248 A CA 1.712 53.730 52.037 -0.031 0.000 0.628 5248 A CB -0.838 18.143 19.000 -0.031 0.000 0.816 5248 A HN 0.350 nan 8.150 nan 0.000 0.444 5249 A N -0.083 122.722 122.820 -0.024 0.000 1.902 5249 A HA -0.187 4.133 4.320 0.000 0.000 0.217 5249 A C 2.235 179.804 177.584 -0.025 0.000 1.181 5249 A CA 1.726 53.748 52.037 -0.025 0.000 0.623 5249 A CB -0.559 18.428 19.000 -0.022 0.000 0.818 5249 A HN 0.544 nan 8.150 nan 0.000 0.443 5250 R N -0.100 120.386 120.500 -0.022 0.000 2.103 5250 R HA -0.177 4.163 4.340 0.000 0.000 0.242 5250 R C 2.077 178.364 176.300 -0.022 0.000 1.142 5250 R CA 1.881 57.969 56.100 -0.020 0.000 0.960 5250 R CB -0.241 30.048 30.300 -0.018 0.000 0.858 5250 R HN 0.560 nan 8.270 nan 0.000 0.439 5251 R N -0.054 120.431 120.500 -0.025 0.000 2.316 5251 R HA 0.007 4.347 4.340 0.000 0.000 0.202 5251 R C 1.437 177.721 176.300 -0.027 0.000 1.029 5251 R CA 0.512 56.596 56.100 -0.027 0.000 1.018 5251 R CB 0.119 30.398 30.300 -0.034 0.000 0.888 5251 R HN 0.299 nan 8.270 nan 0.000 0.471 5252 L N 0.538 121.744 121.223 -0.028 0.000 2.728 5252 L HA 0.234 4.574 4.340 0.000 0.000 0.238 5252 L C 0.488 177.344 176.870 -0.024 0.000 1.143 5252 L CA -0.230 54.595 54.840 -0.026 0.000 0.937 5252 L CB 0.177 42.218 42.059 -0.029 0.000 1.225 5252 L HN 0.039 nan 8.230 nan 0.000 0.507 5253 L N 0.000 121.209 121.223 -0.023 0.000 2.949 5253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 5253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 5253 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 5253 L HN 0.000 nan 8.230 nan 0.000 0.502